Crystallography Open Database

Information card for entry 7056834

Preview

Coordinates	7056834.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C29 H28 F3 N6 Rh
Calculated formula	C29 H28 F3 N6 Rh
SMILES	[Rh]12345([N](=C(N1c1c(F)cccc1)Nc1c(F)cccc1)c1c(F)cccc1)(N=N#N)[c]1([c]3([c]4([c]5([c]21C)C)C)C)C
Title of publication	Probing the factors that influence the conformation of a guanidinato ligand in [(η5-C5Me5)M(NN)X] (NN = chelating N,N′,N′′-tri(o-substituted aryl)guanidinate(1−); X = chloro, azido and triazolato)
Authors of publication	Kumar, Robin; Kishan, Ram; Thomas, Jisha Mary; Chinnappan, Sivasankar; Thirupathi, Natesan
Journal of publication	New Journal of Chemistry
Year of publication	2018
Journal volume	42
Journal issue	3
Pages of publication	1853
a	8.8527 ± 0.0008 Å
b	20.0313 ± 0.0013 Å
c	16.1061 ± 0.0009 Å
α	90°
β	104.206 ± 0.007°
γ	90°
Cell volume	2768.8 ± 0.4 Å³
Cell temperature	298 ± 2 K
Ambient diffraction temperature	298 ± 2 K
Number of distinct elements	5
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	0.1087
Residual factor for significantly intense reflections	0.0737
Weighted residual factors for significantly intense reflections	0.1201
Weighted residual factors for all reflections included in the refinement	0.1308
Goodness-of-fit parameter for all reflections included in the refinement	1.164
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
230567 (current)	2019-11-17	cif/ Updating files of 7056828, 7056829, 7056830, 7056831, 7056832, 7056833, 7056834, 7056835, 7056836, 7056837, 7056838 Original log message: Adding full bibliography for 7056828--7056838.cif.	7056834.cif
204388	2017-12-20	cif/ Adding structures of 7056828, 7056829, 7056830, 7056831, 7056832, 7056833, 7056834, 7056835, 7056836, 7056837, 7056838 via cif-deposit CGI script.	7056834.cif