Crystallography Open Database

Information card for entry 4123085

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Structure parameters

Formula	C14 H14 N3 P Se
Calculated formula	C14 H14 N3 P Se
SMILES	CN1c2ccccc2N2c3ccccc3N(C)P12=[Se]
Title of publication	Reversible Intermolecular E-H Oxidative Addition to a Geometrically Deformed and Structurally Dynamic Phosphorous Triamide.
Authors of publication	Zhao, Wei; McCarthy, Sean M.; Lai, Ting Yi; Yennawar, Hemant P.; Radosevich, Alexander T.
Journal of publication	Journal of the American Chemical Society
Year of publication	2014
Pages of publication	141203102325001
a	13.646 ± 0.006 Å
b	5.483 ± 0.002 Å
c	19.372 ± 0.009 Å
α	90°
β	104.307 ± 0.007°
γ	90°
Cell volume	1404.5 ± 1 Å³
Cell temperature	203 ± 2 K
Ambient diffraction temperature	203 ± 2 K
Number of distinct elements	5
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	0.0817
Residual factor for significantly intense reflections	0.0496
Weighted residual factors for significantly intense reflections	0.1011
Weighted residual factors for all reflections included in the refinement	0.1112
Goodness-of-fit parameter for all reflections included in the refinement	0.978
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
301834 (current)	2025-08-20	Add cross-references to PubChem compounds in COD range 4/12/ Each referenced PubChem compound corresponds to the full crystal structure.	4123085.cif
179032	2016-03-22	cif/4/12/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 4/12/30.	4123085.cif
128310	2014-12-06	cif/ Adding structures of 4123077, 4123078, 4123079, 4123080, 4123081, 4123082, 4123083, 4123084, 4123085 via cif-deposit CGI script.	4123085.cif