Crystallography Open Database

Information card for entry 1549254

Preview

Coordinates	1549254.cif
Original paper (by DOI)	HTML

Structure parameters

Common name	MK461
Formula	C31 H55 Ir N2 O2 P2
Calculated formula	C31 H55 Ir N2 O2 P2
SMILES	[Ir]1234([P](C=CN3C=C[P]1(C(C)(C)C)C(C)(C)C)(C(C)(C)C4)C(C)(C)C)[O]=C(O2)NC(C)(C)C.c1ccccc1
Title of publication	An iridium(iii/iv/v) redox series featuring a terminal imido complex with triplet ground state.
Authors of publication	Kinauer, Markus; Diefenbach, Martin; Bamberger, Heiko; Demeshko, Serhiy; Reijerse, Edward J.; Volkmann, Christian; Würtele, Christian; van Slageren, Joris; de Bruin, Bas; Holthausen, Max C.; Schneider, Sven
Journal of publication	Chemical science
Year of publication	2018
Journal volume	9
Journal issue	18
Pages of publication	4325 - 4332
a	11.2846 ± 0.001 Å
b	14.9634 ± 0.0013 Å
c	19.8058 ± 0.0017 Å
α	90°
β	92.013 ± 0.003°
γ	90°
Cell volume	3342.3 ± 0.5 Å³
Cell temperature	100 ± 2 K
Ambient diffraction temperature	100 ± 2 K
Number of distinct elements	6
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	0.0696
Residual factor for significantly intense reflections	0.0399
Weighted residual factors for significantly intense reflections	0.0642
Weighted residual factors for all reflections included in the refinement	0.0712
Goodness-of-fit parameter for all reflections included in the refinement	1.073
Diffraction radiation wavelength	0.71073 Å
Diffraction radiation type	MoKα
Has coordinates	Yes
Has disorder	Yes
Has F_obs	No

Version history

Revision	Date	Message	Files
228822 (current)	2019-11-17	cif/ Updating files of 1549253, 1549254, 1549255, 1549256 Original log message: Adding full bibliography for 1549253--1549256.cif.	1549254.cif
207371	2018-04-17	cif/ Adding structures of 1549253, 1549254, 1549255, 1549256 via cif-deposit CGI script.	1549254.cif