Crystallography Open Database

Information card for entry 4338988

Preview

Coordinates	4338988.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C6 H21 B2 N3 P2
Calculated formula	C6 H21 B2 N3 P2
SMILES	[P]12(N(C)C[P]([BH3])(CN1C)CN2C)[BH3]
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	13.0587 ± 0.0008 Å
b	13.283 ± 0.0008 Å
c	14.2394 ± 0.0008 Å
α	90°
β	90°
γ	90°
Cell volume	2469.9 ± 0.3 Å³
Cell temperature	173 ± 2 K
Ambient diffraction temperature	173 ± 2 K
Number of distinct elements	5
Space group number	61
Hermann-Mauguin space group symbol	P b c a
Hall space group symbol	-P 2ac 2ab
Residual factor for all reflections	0.042
Residual factor for significantly intense reflections	0.0362
Weighted residual factors for significantly intense reflections	0.1052
Weighted residual factors for all reflections included in the refinement	0.1092
Goodness-of-fit parameter for all reflections included in the refinement	1.084
Diffraction radiation wavelength	0.71073 Å
Diffraction radiation type	Mo-Kα
Has coordinates	Yes
Has disorder	No
Has F_obs	No

Version history

Revision	Date	Message	Files
176432 (current)	2016-02-14	cif/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries.	4338988.cif
117046	2014-06-14	cif/ Adding structures of 4338988 via cif-deposit CGI script.	4338988.cif