Crystallography Open Database

Information card for entry 2105475

Preview

Coordinates	2105475.cif
Original IUCr paper	HTML

Structure parameters

Formula	C28 H32 N4 O3 P2
Calculated formula	C28 H32 N4 O3 P2
SMILES	c1(ccc(cc1)C)NP(=O)(Nc1ccc(cc1)C)OP(=O)(Nc1ccc(cc1)C)Nc1ccc(cc1)C
Title of publication	Hirshfeld surface analysis of new phosphoramidates
Authors of publication	Tarahhomi, Atekeh; Pourayoubi, Mehrdad; Golen, James A.; Zargaran, Poorya; Elahi, Behrouz; Rheingold, Arnold L.; Leyva Ramírez, Marco A.; Mancilla Percino, Teresa
Journal of publication	Acta Crystallographica Section B
Year of publication	2013
Journal volume	69
Journal issue	3
Pages of publication	260 - 270
a	13.4363 ± 0.0009 Å
b	20.3532 ± 0.0013 Å
c	9.8851 ± 0.0006 Å
α	90°
β	90°
γ	90°
Cell volume	2703.3 ± 0.3 Å³
Cell temperature	90 ± 2 K
Ambient diffraction temperature	90 ± 2 K
Number of distinct elements	5
Space group number	56
Hermann-Mauguin space group symbol	P c c n
Hall space group symbol	-P 2ab 2ac
Residual factor for all reflections	0.0431
Residual factor for significantly intense reflections	0.0357
Weighted residual factors for significantly intense reflections	0.0953
Weighted residual factors for all reflections included in the refinement	0.1007
Goodness-of-fit parameter for all reflections included in the refinement	1.069
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.	2105475.cif
86737	2013-07-11	cif/ Adding structures of 2105470, 2105471, 2105472, 2105473, 2105474, 2105475 via cif-deposit CGI script.	2105475.cif