Crystallography Open Database

Information card for entry 7242769

Preview

Coordinates	7242769.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C32 H54 O4 Rh2 S2
Calculated formula	C32 H54 O4 Rh2 S2
SMILES	[Rh]1234567([Rh]89%10%11(S(S1(=O)=O)(=O)=O)([c]1([c]%11([c]%10([c]9([c]81C)C)C)C)CCCCCC)(C6)C7)[c]1([c]2([c]3([c]4([c]51C)C)C)C)CCCCCC
Title of publication	Molecular motion in organometallic crystals: photoinduced 2π/5 rotation of n-hexyltetramethylcyclopentadienyl ligand
Authors of publication	Nakai, Hidetaka; Kajiwara, Yuu; Miyata, Seiya
Journal of publication	CrystEngComm
Year of publication	2021
Journal volume	23
Journal issue	21
Pages of publication	3790 - 3793
a	19.7195 ± 0.0004 Å
b	8.9435 ± 0.0002 Å
c	37.5526 ± 0.001 Å
α	90°
β	90°
γ	90°
Cell volume	6622.8 ± 0.3 Å³
Cell temperature	100 K
Ambient diffraction temperature	100 K
Number of distinct elements	5
Space group number	61
Hermann-Mauguin space group symbol	P b c a
Hall space group symbol	-P 2ac 2ab
Residual factor for all reflections	0.0608
Residual factor for significantly intense reflections	0.0473
Weighted residual factors for significantly intense reflections	0.0888
Weighted residual factors for all reflections included in the refinement	0.0922
Goodness-of-fit parameter for all reflections included in the refinement	1.154
Diffraction radiation wavelength	0.71075 Å
Diffraction radiation type	MoKα
Has coordinates	Yes
Has disorder	No
Has F_obs	No

Version history

Revision	Date	Message	Files
265995 (current)	2021-06-05	cif/ Updating files of 7242769, 7242770 Original log message: Adding full bibliography for 7242769--7242770.cif.	7242769.cif
265016	2021-05-07	cif/ Adding structures of 7242769, 7242770 via cif-deposit CGI script.	7242769.cif