Crystallography Open Database

Information card for entry 7026224

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Structure parameters

Formula	C37 H40 N2
Calculated formula	C37 H40 N2
SMILES	[C]1N(c2c(c3c4c2cccc4ccc3)N1c1c(cccc1C(C)C)C(C)C)c1c(cccc1C(C)C)C(C)C
Title of publication	Synthesis and coordination compounds of a bis(imino)acenaphthene (BIAN)-supported N-heterocyclic carbene.
Authors of publication	Vasudevan, Kalyan V.; Butorac, Rachel R.; Abernethy, Colin D.; Cowley, Alan H.
Journal of publication	Dalton transactions (Cambridge, England : 2003)
Year of publication	2010
Journal volume	39
Journal issue	31
Pages of publication	7401 - 7408
a	9.823 ± 0.002 Å
b	14.604 ± 0.002 Å
c	21.114 ± 0.003 Å
α	90°
β	101.882 ± 0.004°
γ	90°
Cell volume	2964 ± 0.8 Å³
Cell temperature	100 ± 2 K
Ambient diffraction temperature	100 ± 2 K
Number of distinct elements	3
Space group number	9
Hermann-Mauguin space group symbol	C 1 c 1
Hall space group symbol	C -2yc
Residual factor for all reflections	0.0752
Residual factor for significantly intense reflections	0.0707
Weighted residual factors for significantly intense reflections	0.1819
Weighted residual factors for all reflections included in the refinement	0.185
Goodness-of-fit parameter for all reflections included in the refinement	1.098
Diffraction radiation wavelength	0.71069 Å
Diffraction radiation type	MoKα
Has coordinates	Yes
Has disorder	No
Has F_obs	No

Version history

Revision	Date	Message	Files
301848 (current)	2025-08-21	Add cross-references to PubChem compounds in COD range 7/02/ Each referenced PubChem compound corresponds to the full crystal structure.	7026224.cif
179968	2016-03-25	cif/7/02/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 7/02/62.	7026224.cif
93441	2014-01-13	cif/ Adding structures of 7026223, 7026224, 7026225, 7026226, 7026227, 7026228, 7026229 via cif-deposit CGI script.	7026224.cif