Crystallography Open Database

Information card for entry 1552462

Preview

Coordinates	1552462.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C17 H18 N5 P S
Calculated formula	C17 H18 N5 P S
SMILES	c1(nc2c(cccc2)s1)P(n1nc(cc1C)C)n1c(cc(n1)C)C
Title of publication	Controlled scrambling reactions to polyphosphanes via bond metathesis reactions
Authors of publication	Schoemaker, Robin; Schwedtmann, Kai; Franconetti, Antonio; Frontera, Antonio; Hennersdorf, Felix; Weigand, Jan J.
Journal of publication	Chemical Science
Year of publication	2019
a	7.03718 ± 0.00011 Å
b	13.3782 ± 0.0002 Å
c	8.85308 ± 0.00016 Å
α	90°
β	98.7503 ± 0.0016°
γ	90°
Cell volume	823.77 ± 0.02 Å³
Cell temperature	100 ± 0.1 K
Ambient diffraction temperature	100 ± 0.1 K
Number of distinct elements	5
Space group number	11
Hermann-Mauguin space group symbol	P 1 21/m 1
Hall space group symbol	-P 2yb
Residual factor for all reflections	0.0304
Residual factor for significantly intense reflections	0.0284
Weighted residual factors for significantly intense reflections	0.0732
Weighted residual factors for all reflections included in the refinement	0.0748
Goodness-of-fit parameter for all reflections included in the refinement	1.111
Diffraction radiation probe	x-ray
Diffraction radiation wavelength	1.54184 Å
Diffraction radiation type	CuKα
Has coordinates	Yes
Has disorder	No
Has F_obs	No

Version history

Revision	Date	Message	Files
219502 (current)	2019-10-25	cif/ Adding structures of 1552459, 1552460, 1552461, 1552462, 1552463, 1552464, 1552465, 1552466, 1552467, 1552468, 1552469, 1552470, 1552471, 1552472, 1552473, 1552474, 1552475, 1552476 via cif-deposit CGI script.	1552462.cif