Crystallography Open Database

Information card for entry 7207779

7207778 << 7207779 >> 7207780

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Structure parameters

Formula	C28 H53 Cl N12 Ni O20
Calculated formula	C28 H53 Cl N12 Ni O20
Title of publication	Supramolecular architectures based on various macrocyclic metallic tectons with 1,3,5-triazine-2,4,6-triamine hexaacetic acid ligand
Authors of publication	Jiang, Xiang; Tao, Bo; Xia, Hua; Liao, Gui-ying
Journal of publication	CrystEngComm
Year of publication	2012
Journal volume	14
Journal issue	9
Pages of publication	3271
a	10.4506 ± 0.0002 Å
b	23.1249 ± 0.0005 Å
c	19.9968 ± 0.0003 Å
α	90°
β	120.985 ± 0.001°
γ	90°
Cell volume	4143.01 ± 0.14 Å³
Cell temperature	296 ± 2 K
Ambient diffraction temperature	296 ± 2 K
Number of distinct elements	6
Space group number	14
Hermann-Mauguin space group symbol	P 1 21/c 1
Hall space group symbol	-P 2ybc
Residual factor for all reflections	0.0597
Residual factor for significantly intense reflections	0.0486
Weighted residual factors for significantly intense reflections	0.1259
Weighted residual factors for all reflections included in the refinement	0.1325
Goodness-of-fit parameter for all reflections included in the refinement	1.067
Diffraction radiation wavelength	0.71073 Å
Diffraction radiation type	MoKα
Has coordinates	Yes
Has disorder	Yes
Has F_obs	No

Version history

Revision	Date	Message	Files
301863 (current)	2025-08-22	Add cross-references to PubChem compounds in COD range 7/20/ Each referenced PubChem compound corresponds to the full crystal structure.	7207779.cif
180408	2016-03-26	cif/7/20/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 7/20/77.	7207779.cif
120112	2014-07-12	Adding DOIs to range 7 structures.	7207779.cif
55919	2012-05-08	cif/ Adding structures of 7207775, 7207776, 7207777, 7207778, 7207779, 7207780, 7207781, 7207782, 7207783 via cif-deposit CGI script.	7207779.cif