Crystallography Open Database

Information card for entry 7056833

Preview

Coordinates	7056833.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C32 H37 Cl Ir N3 O3
Calculated formula	C32 H37 Cl Ir N3 O3
SMILES	[Ir]12345(Cl)([N](=C(N1c1c(OC)cccc1)Nc1c(OC)cccc1)c1c(OC)cccc1)[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	8.019 ± 0.0013 Å
b	15.4071 ± 0.0012 Å
c	12.3484 ± 0.0018 Å
α	90°
β	96.644 ± 0.014°
γ	90°
Cell volume	1515.4 ± 0.4 Å³
Cell temperature	298 ± 2 K
Ambient diffraction temperature	298 ± 2 K
Number of distinct elements	6
Space group number	4
Hermann-Mauguin space group symbol	P 1 21 1
Hall space group symbol	P 2yb
Residual factor for all reflections	0.0371
Residual factor for significantly intense reflections	0.0321
Weighted residual factors for significantly intense reflections	0.0531
Weighted residual factors for all reflections included in the refinement	0.0559
Goodness-of-fit parameter for all reflections included in the refinement	1.016
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.	7056833.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.	7056833.cif