Crystallography Open Database

Information card for entry 1561515

Preview

Coordinates	1561515.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C35 H29 Cl N P2 Rh S2
Calculated formula	C35 H29 Cl N P2 Rh S2
SMILES	[RhH]12(Cl)([P](Sc3cccc(S[P]1(c1ccccc1)c1ccccc1)c23)(c1ccccc1)c1ccccc1)[n]1ccccc1
Title of publication	Dehydropolymerisation of methylamine borane using highly active rhodium(iii) bis(thiophosphinite) pincer complexes: catalytic and mechanistic insights
Authors of publication	Hasche, Patrick; Haak, Julia; Anke, Felix; Kubis, Christoph; Baumann, Wolfgang; Drexler, Hans-Joachim; Jiao, Haijun; Beweries, Torsten
Journal of publication	Catalysis Science & Technology
Year of publication	2021
Journal volume	11
Journal issue	10
Pages of publication	3514 - 3526
a	9.2984 ± 0.0002 Å
b	15.248 ± 0.0003 Å
c	22.7278 ± 0.0004 Å
α	90°
β	100.479 ± 0.001°
γ	90°
Cell volume	3168.65 ± 0.11 Å³
Cell temperature	150 ± 2 K
Ambient diffraction temperature	150 ± 2 K
Number of distinct elements	7
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	0.0233
Residual factor for significantly intense reflections	0.021
Weighted residual factors for significantly intense reflections	0.0522
Weighted residual factors for all reflections included in the refinement	0.0537
Goodness-of-fit parameter for all reflections included in the refinement	1.075
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
265831 (current)	2021-06-05	cif/ Updating files of 1561513, 1561514, 1561515 Original log message: Adding full bibliography for 1561513--1561515.cif.	1561515.cif
263921	2021-04-07	cif/ Adding structures of 1561513, 1561514, 1561515 via cif-deposit CGI script.	1561515.cif