Crystallography Open Database

Information card for entry 4338984

Preview

Coordinates	4338984.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C21 H21 N3 P2
Calculated formula	C21 H21 N3 P2
SMILES	P12N(CP(CN1c1ccccc1)CN2c1ccccc1)c1ccccc1
Title of publication	Comparisons of phosphorus ligation properties in P(CH2NR)3P.
Authors of publication	Thirupathi, Natesan; Stricklen, Phillip M.; Liu, Xiaodong; Oshel, Reed; Guzei, Ilia; Ellern, Arkady; Verkade, John G.
Journal of publication	Inorganic chemistry
Year of publication	2007
Journal volume	46
Journal issue	22
Pages of publication	9351 - 9363
a	10.243 ± 0.0004 Å
b	18.6675 ± 0.0008 Å
c	10.5701 ± 0.0004 Å
α	90°
β	109.56 ± 0.001°
γ	90°
Cell volume	1904.49 ± 0.13 Å³
Cell temperature	293 ± 2 K
Ambient diffraction temperature	293 ± 2 K
Number of distinct elements	4
Space group number	14
Hermann-Mauguin space group symbol	P 1 21/n 1
Hall space group symbol	-P 2yn
Residual factor for all reflections	0.0409
Residual factor for significantly intense reflections	0.0326
Weighted residual factors for significantly intense reflections	0.0993
Weighted residual factors for all reflections included in the refinement	0.1045
Goodness-of-fit parameter for all reflections included in the refinement	1.039
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
179492 (current)	2016-03-23	cif/4/33/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 4/33/89.	4338984.cif
117042	2014-06-14	cif/ Adding structures of 4338984 via cif-deposit CGI script.	4338984.cif