Crystallography Open Database

Information card for entry 4083181

Preview

Structure parameters

Formula	C14 H15 Cl N2
Calculated formula	C14 H15 Cl N2
SMILES	[NH2+](N=Cc1ccccc1)Cc1ccccc1.[Cl-]
Title of publication	Reactions of Grignard Reagents with Nitrous Oxide
Authors of publication	Tskhovrebov, Alexander G.; Solari, Euro; Scopelliti, Rosario; Severin, Kay
Journal of publication	Organometallics
Year of publication	2014
Journal volume	33
Journal issue	10
Pages of publication	2405
a	7.5186 ± 0.0003 Å
b	13.2135 ± 0.0004 Å
c	27.5125 ± 0.0013 Å
α	90°
β	90°
γ	90°
Cell volume	2733.28 ± 0.19 Å³
Cell temperature	293 ± 2 K
Ambient diffraction temperature	293 ± 2 K
Number of distinct elements	4
Space group number	19
Hermann-Mauguin space group symbol	P 21 21 21
Hall space group symbol	P 2ac 2ab
Residual factor for all reflections	0.0756
Residual factor for significantly intense reflections	0.0688
Weighted residual factors for significantly intense reflections	0.171
Weighted residual factors for all reflections included in the refinement	0.1841
Goodness-of-fit parameter for all reflections included in the refinement	1.039
Diffraction radiation wavelength	1.54178 Å
Diffraction radiation type	CuKα
Has coordinates	Yes
Has disorder	No
Has F_obs	No

Version history

Revision	Date	Message	Files
301831 (current)	2025-08-20	Add cross-references to PubChem compounds in COD range 4/08/ Each referenced PubChem compound corresponds to the full crystal structure.	4083181.cif
178720	2016-03-21	cif/4/08/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 4/08/31.	4083181.cif
115875	2014-06-05	cif/ Updating files of 4083179, 4083180, 4083181 Original log message: Adding full bibliography for 4083179--4083181.cif.	4083181.cif
113040	2014-05-08	cif/ Adding structures of 4083179, 4083180, 4083181 via cif-deposit CGI script.	4083181.cif