Crystallography Open Database

Information card for entry 1549137

Preview

Coordinates	1549137.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C31 H37 N2 P
Calculated formula	C31 H37 N2 P
SMILES	P(c1c(cccc1c1c(cc(cc1C)C)C)c1c(cc(cc1C)C)C)=C1N(C(=C(N1C)C)C)C
Title of publication	Reactivity enhancement of a diphosphene by reversible N-heterocyclic carbene coordination.
Authors of publication	Dhara, Debabrata; Kalita, Pankaj; Mondal, Subhadip; Narayanan, Ramakirushnan Suriya; Mote, Kaustubh R.; Huch, Volker; Zimmer, Michael; Yildiz, Cem B.; Scheschkewitz, David; Chandrasekhar, Vadapalli; Jana, Anukul
Journal of publication	Chemical science
Year of publication	2018
Journal volume	9
Journal issue	18
Pages of publication	4235 - 4243
a	8.304 ± 0.003 Å
b	23.286 ± 0.008 Å
c	13.9 ± 0.005 Å
α	90°
β	90.34 ± 0.02°
γ	90°
Cell volume	2687.8 ± 1.7 Å³
Cell temperature	100 ± 2 K
Ambient diffraction temperature	100 ± 2 K
Number of distinct elements	4
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	0.1245
Residual factor for significantly intense reflections	0.0556
Weighted residual factors for significantly intense reflections	0.133
Weighted residual factors for all reflections included in the refinement	0.1634
Goodness-of-fit parameter for all reflections included in the refinement	1.022
Diffraction radiation probe	x-ray
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
228820 (current)	2019-11-17	cif/ Updating files of 1549135, 1549136, 1549137, 1549138, 1549139 Original log message: Adding full bibliography for 1549135--1549139.cif.	1549137.cif
207134	2018-03-28	cif/ Adding structures of 1549135, 1549136, 1549137, 1549138, 1549139 via cif-deposit CGI script.	1549137.cif