Crystallography Open Database

Information card for entry 2105939

Preview

Coordinates	2105939.cif
Original IUCr paper	HTML

Structure parameters

Formula	C23 H24 Cl2 N3 O2 P
Calculated formula	C23 H24 Cl2 N3 O2 P
SMILES	P(=O)(NC(=O)c1c(Cl)cccc1Cl)(N(Cc1ccccc1)C)N(Cc1ccccc1)C
Title of publication	Analysis of N—H···O hydrogen bonds in new C(O)—NH—P(O)-based phosphoric triamides and analogous structures deposited in the Cambridge Structural Database
Authors of publication	Pourayoubi, Mehrdad; Toghraee, Maryam; Divjakovic, Vladimir; van der Lee, Arie; Mancilla Percino, Teresa; Leyva Ramírez, Marco A.; Saneei, Anahid
Journal of publication	Acta Crystallographica Section B
Year of publication	2013
Journal volume	69
Journal issue	2
Pages of publication	184 - 194
a	10.0375 ± 0.0002 Å
b	23.0525 ± 0.0007 Å
c	10.17 ± 0.0003 Å
α	90°
β	96.809 ± 0.002°
γ	90°
Cell volume	2336.63 ± 0.11 Å³
Cell temperature	295 ± 2 K
Ambient diffraction temperature	295 ± 2 K
Number of distinct elements	6
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	0.0664
Residual factor for significantly intense reflections	0.0501
Weighted residual factors for significantly intense reflections	0.1061
Weighted residual factors for all reflections included in the refinement	0.1139
Goodness-of-fit parameter for all reflections included in the refinement	1.037
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
176768 (current)	2016-02-20	cif/2/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 2/10.	2105939.cif
119601	2014-07-08	cif/ hkl/ Adding structures of 2105937, 2105938, 2105939, 2105940 via cif-deposit CGI script.	2105939.cif