Crystallography Open Database

Information card for entry 2235780

Preview

Coordinates	2235780.cif
Structure factors	2235780.hkl
Original IUCr paper	HTML
External links	PubChem

Structure parameters

Chemical name	(Cinnamato-κ^2^<i>O</i>,<i>O</i>')(5,5,7,12,12,14-hexamethyl-1,4,8,11- tetraazacyclotetradecane- κ^4^<i>N</i>,<i>N</i>',<i>N</i>'',<i>N</i>''')nickel(II) perchlorate monohydrate
Formula	C25 H45 Cl N4 Ni O7
Calculated formula	C25 H45 Cl N4 Ni O7
SMILES	[Ni]1234([NH]5[C@@H](CC([NH]2CC[NH]4[C@@H](CC([NH]1CC5)(C)C)C)(C)C)C)[O]=C(/C=C/c1ccccc1)O3.Cl(=O)(=O)(=O)[O-].O.[Ni]1234([NH]5[C@H](CC([NH]2CC[NH]4[C@H](CC([NH]1CC5)(C)C)C)(C)C)C)[O]=C(/C=C/c1ccccc1)O3.Cl(=O)(=O)(=O)[O-].O
Title of publication	(Cinnamato-κ^2^<i>O</i>,<i>O</i>')(5,5,7,12,12,14-hexamethyl-1,4,8,11-tetraazacyclotetradecane-κ^4^<i>N</i>,<i>N</i>',<i>N</i>'',<i>N</i>''')nickel(II) perchlorate monohydrate
Authors of publication	Gao, Qiang; Cao, Yi-Cheng
Journal of publication	Acta Crystallographica Section E
Year of publication	2012
Journal volume	68
Journal issue	8
Pages of publication	m1100
a	10.6903 ± 0.0011 Å
b	14.5396 ± 0.0008 Å
c	19.2498 ± 0.0012 Å
α	90°
β	94.225 ± 0.006°
γ	90°
Cell volume	2983.9 ± 0.4 Å³
Cell temperature	153 ± 2 K
Ambient diffraction temperature	153 ± 2 K
Number of distinct elements	6
Space group number	14
Hermann-Mauguin space group symbol	P 1 21/n 1
Hall space group symbol	-P 2yn
Residual factor for all reflections	0.0423
Residual factor for significantly intense reflections	0.0379
Weighted residual factors for significantly intense reflections	0.0946
Weighted residual factors for all reflections included in the refinement	0.0978
Goodness-of-fit parameter for all reflections included in the refinement	1.04
Diffraction radiation wavelength	1.54184 Å
Diffraction radiation type	CuKα
Has coordinates	Yes
Has disorder	No
Has F_obs	Yes

Version history

Revision	Date	Message	Files
301806 (current)	2025-08-19	Add cross-references to PubChem compounds in COD range 2/23 Each referenced PubChem compound corresponds to the full crystal structure.	2235780.cif 2235780.hkl
181279	2016-04-03	hkl/2/23/ (antanas@echidna) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 2/23/57.	2235780.cif 2235780.hkl
176798	2016-02-21	cif/2/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 2/23.	2235780.cif 2235780.hkl
120072	2014-07-11	Adding DOIs to range 2 structures.	2235780.cif 2235780.hkl
88064	2013-08-29	Adding _cod_database_fobs_code data item to all COD CIFs that have Fobs deposited and did not have this data item yet.	2235780.cif 2235780.hkl
66590	2012-09-11	hkl/ Adding assigned .htl files for the most recent IUCr data depositions.	2235780.cif 2235780.hkl
65789	2012-09-06	cif/ Adding structures of 2235780 via cif-deposit CGI script.	2235780.cif