Crystallography Open Database

Information card for entry 1564536

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Coordinates	1564536.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C16 H24 Cl2 Rh2
Calculated formula	C16 H24 Cl2 Rh2
SMILES	[Rh]1234([Cl][Rh]567([Cl]1)[CH]1=[CH]7CC[CH]6=[CH]5CC1)[CH]1=[CH]2CC[CH]3=[CH]4CC1
Title of publication	Structural and Electronic Effects of X-ray Irradiation on Prototypical [M(COD)Cl]<sub>2</sub> Catalysts.
Authors of publication	Fernando, Nathalie K.; Cairns, Andrew B.; Murray, Claire A.; Thompson, Amber L.; Dickerson, Joshua L.; Garman, Elspeth F.; Ahmed, Nayera; Ratcliff, Laura E.; Regoutz, Anna
Journal of publication	The journal of physical chemistry. A
Year of publication	2021
Journal volume	125
Journal issue	34
Pages of publication	7473 - 7488
a	7.29534 ± 0.00006 Å
b	25.43886 ± 0.00017 Å
c	9.04309 ± 0.00006 Å
α	90°
β	91.8695 ± 0.0006°
γ	90°
Cell volume	1677.37 ± 0.02 Å³
Cell temperature	300 ± 0.1 K
Ambient diffraction temperature	300 ± 0.1 K
Number of distinct elements	4
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	0.0486
Residual factor for significantly intense reflections	0.0457
Weighted residual factors for significantly intense reflections	0.1435
Weighted residual factors for all reflections included in the refinement	0.1487
Goodness-of-fit parameter for all reflections included in the refinement	1.1737
Diffraction radiation probe	x-ray
Diffraction radiation wavelength	0.6889 Å
Diffraction radiation type	synchrotron
Has coordinates	Yes
Has disorder	No
Has F_obs	No

Version history

Revision	Date	Message	Files
268459 (current)	2021-09-04	cif/ Adding structures of 1564536 via cif-deposit CGI script.	1564536.cif