Crystallography Open Database

Information card for entry 4108400

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Structure parameters

Formula	C24 H22 N2
Calculated formula	C24 H22 N2
SMILES	N1(c2c([C@]([C@H](c3ccccc3)C#N)(C1)C)cccc2)Cc1ccccc1.N1(c2c([C@@]([C@@H](c3ccccc3)C#N)(C1)C)cccc2)Cc1ccccc1
Title of publication	Intramolecular Arylcyanation of Alkenes Catalyzed by Nickel/AlMe2Cl
Authors of publication	Yoshiaki Nakao; Shiro Ebata; Akira Yada; Tamejiro Hiyama; Masashi Ikawa; Sensuke Ogoshi
Journal of publication	Journal of the American Chemical Society
Year of publication	2008
Journal volume	130
Pages of publication	12874 - 12875
a	9.872 ± 0.002 Å
b	9.8736 ± 0.0019 Å
c	12.086 ± 0.002 Å
α	70.579 ± 0.003°
β	69.775 ± 0.003°
γ	60.317 ± 0.003°
Cell volume	941.4 ± 0.3 Å³
Cell temperature	300 ± 2 K
Ambient diffraction temperature	300 ± 2 K
Number of distinct elements	3
Space group number	2
Hermann-Mauguin space group symbol	P -1
Hall space group symbol	-P 1
Residual factor for all reflections	0.0521
Residual factor for significantly intense reflections	0.0463
Weighted residual factors for significantly intense reflections	0.1314
Weighted residual factors for all reflections included in the refinement	0.1366
Goodness-of-fit parameter for all reflections included in the refinement	1.075
Diffraction radiation wavelength	0.71073 Å
Diffraction radiation type	MoKα
Has coordinates	Yes
Has disorder	No
Has F_obs	No

Version history

Revision	Date	Message	Files
301832 (current)	2025-08-20	Add cross-references to PubChem compounds in COD range 4/10/ Each referenced PubChem compound corresponds to the full crystal structure.	4108400.cif
178830	2016-03-21	cif/4/10/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 4/10/84.	4108400.cif
120076	2014-07-11	Adding DOIs to range 4/10 structures.	4108400.cif
56754	2012-05-15	cif/ Adding structures of 4108400 via cif-deposit CGI script.	4108400.cif