Crystallography Open Database

Information card for entry 2236160

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Structure parameters

Chemical name	Bis[2,3,4-trimethyl-5-[(3,4,5-trimethyl-2<i>H</i>-pyrrol-2-ylidene-κ<i>N</i>)\ methyl]-1<i>H</i>-pyrrolato-κ<i>N</i>]copper(II)
Formula	C30 H38 Cu N4
Calculated formula	C30 H38 Cu N4
SMILES	c1(c(c(c2C=c3c(c(c(C)[n]3[Cu]3(n12)[n]1c(c(c(c1=Cc1c(c(c(C)n31)C)C)C)C)C)C)C)C)C)C
Title of publication	Bis[2,3,4-trimethyl-5-[(3,4,5-trimethyl-2<i>H</i>-pyrrol-2-ylidene-κ<i>N</i>)methyl]-1<i>H</i>-pyrrolato-κ<i>N</i>]copper(II)
Authors of publication	Erdem, Sultan S.; Fronczek, Frank R.; Watkins, Steven F.
Journal of publication	Acta Crystallographica Section E
Year of publication	2012
Journal volume	68
Journal issue	11
Pages of publication	m1335 - m1336
a	7.9737 ± 0.0001 Å
b	12.0896 ± 0.0003 Å
c	13.9411 ± 0.0004 Å
α	92.8065 ± 0.0008°
β	105.421 ± 0.0008°
γ	91.9772 ± 0.0018°
Cell volume	1292.39 ± 0.05 Å³
Cell temperature	120 ± 0.5 K
Ambient diffraction temperature	120 ± 0.5 K
Cell measurement pressure	101.3 kPa
Number of distinct elements	4
Space group number	2
Hermann-Mauguin space group symbol	P -1
Hall space group symbol	-P 1
Residual factor for significantly intense reflections	0.0502
Weighted residual factors for all reflections included in the refinement	0.1172
Goodness-of-fit parameter for all reflections included in the refinement	1.019
Diffraction radiation wavelength	0.71073 Å
Diffraction radiation type	MoKα
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.	2236160.cif 2236160.hkl
181283	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 2/23/61.	2236160.cif 2236160.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.	2236160.cif 2236160.hkl
120072	2014-07-11	Adding DOIs to range 2 structures.	2236160.cif 2236160.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.	2236160.cif 2236160.hkl
74188	2013-02-22	hkl/ Adding the rest of the Fobs data for the structures publishe din the IUCr journals in 2012 and in January of 2013.	2236160.cif 2236160.hkl
69705	2012-12-21	cif/ Adding structures of 2236160 via cif-deposit CGI script.	2236160.cif