Crystallography Open Database

Information card for entry 2105474

Preview

Coordinates	2105474.cif
Original IUCr paper	HTML

Structure parameters

Formula	C32 H40 N4 O3 P2
Calculated formula	C32 H40 N4 O3 P2
SMILES	C(c1ccccc1)N(C)P(=O)(N(C)Cc1ccccc1)OP(=O)(N(Cc1ccccc1)C)N(Cc1ccccc1)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	19.05 ± 0.003 Å
b	8.5308 ± 0.0012 Å
c	18.821 ± 0.003 Å
α	90°
β	97.341 ± 0.006°
γ	90°
Cell volume	3033.6 ± 0.8 Å³
Cell temperature	100 ± 2 K
Ambient diffraction temperature	100 ± 2 K
Number of distinct elements	5
Space group number	15
Hermann-Mauguin space group symbol	C 1 2/c 1
Hall space group symbol	-C 2yc
Residual factor for all reflections	0.0334
Residual factor for significantly intense reflections	0.0332
Weighted residual factors for significantly intense reflections	0.0848
Weighted residual factors for all reflections included in the refinement	0.085
Goodness-of-fit parameter for all reflections included in the refinement	1.055
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
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.	2105474.cif
86737	2013-07-11	cif/ Adding structures of 2105470, 2105471, 2105472, 2105473, 2105474, 2105475 via cif-deposit CGI script.	2105474.cif