Crystallography Open Database

Information card for entry 4088961

Preview

Coordinates	4088961.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C34 H42 Cl4 Ir2
Calculated formula	C34 H42 Cl4 Ir2
SMILES	[c]12([c]3([c]4([c]5([c]1([Ir]12345([Cl][Ir]2345([c]6([c]5([c]4([c]3([c]26C)C)C)CCc2ccccc2)C)([Cl]1)Cl)Cl)C)C)C)CCc1ccccc1)C
Title of publication	Rapid Access to Derivatized, Dimeric, Ring-Substituted Dichloro(cyclopentadienyl)rhodium(III) and Iridium(III) Complexes
Authors of publication	Brown, Loren C.; Ressegue, Emily; Merola, Joseph S.
Journal of publication	Organometallics
Year of publication	2016
Journal volume	35
Journal issue	24
Pages of publication	4014
a	8.24614 ± 0.00013 Å
b	14.78789 ± 0.00019 Å
c	14.1153 ± 0.0002 Å
α	90°
β	105.581 ± 0.0017°
γ	90°
Cell volume	1658.01 ± 0.04 Å³
Cell temperature	100 ± 0.1 K
Ambient diffraction temperature	100 ± 0.1 K
Number of distinct elements	4
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	0.0327
Residual factor for significantly intense reflections	0.0269
Weighted residual factors for significantly intense reflections	0.0568
Weighted residual factors for all reflections included in the refinement	0.0591
Goodness-of-fit parameter for all reflections included in the refinement	1.059
Diffraction radiation probe	x-ray
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
237902 (current)	2019-11-24	cif/ Adding structures of 4088956, 4088957, 4088958, 4088959, 4088960, 4088961, 4088962, 4088963, 4088964, 4088965, 4088966, 4088967, 4088968, 4088969, 4088970, 4088971, 4088972, 4088973 via cif-deposit CGI script.	4088961.cif