Crystallography Open Database

Information card for entry 2020844

2020843 << 2020844 >> 2020845

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Structure parameters

Formula	C12 H11 Cl N3 O P
Calculated formula	C12 H11 Cl N3 O P
SMILES	c12c(cccc1)NP(=O)(Nc1ccc(Cl)cc1)N2
Title of publication	A novel tubular hydrogen-bond pattern in a new diazaphosphole oxide: a combination of X-ray crystallography and theoretical study of hydrogen bonds
Authors of publication	Sabbaghi, Fahimeh; Pourayoubi, Mehrdad; Farhadipour, Abolghasem; Ghorbanian, Nazila; Andreev, Pavel V.
Journal of publication	Acta Crystallographica Section C
Year of publication	2017
Journal volume	73
Journal issue	7
Pages of publication	508 - 516
a	15.8635 ± 0.0002 Å
b	15.8635 ± 0.0002 Å
c	8.9754 ± 0.0001 Å
α	90°
β	90°
γ	120°
Cell volume	1956.06 ± 0.04 Å³
Cell temperature	293 ± 2 K
Ambient diffraction temperature	293 ± 2 K
Number of distinct elements	6
Space group number	158
Hermann-Mauguin space group symbol	P 3 c 1
Hall space group symbol	P 3 -2"c
Residual factor for all reflections	0.0421
Residual factor for significantly intense reflections	0.0407
Weighted residual factors for all reflections included in the refinement	0.1084
Goodness-of-fit parameter for all reflections included in the refinement	1.07
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
199598 (current)	2017-08-06	cif/ hkl/ Adding structures of 2020844 via cif-deposit CGI script.	2020844.cif 2020844.hkl