Crystallography Open Database

Information card for entry 4130932

Preview

Coordinates	4130932.cif
Original paper (by DOI)	HTML

Structure parameters

Chemical name	ENDO-D4-2
Formula	C65 H68 B D4 F24 P2 Rh
Calculated formula	C65 H68 B D4 F24 P2 Rh
Title of publication	Selective C-H Activation at a Molecular Rhodium Sigma-Alkane Complex by Solid/Gas Single-Crystal to Single-Crystal H/D Exchange.
Authors of publication	Chadwick, F. Mark; Krämer, Tobias; Gutmann, Torsten; Rees, Nicholas H.; Thompson, Amber L.; Edwards, Alison J.; Buntkowsky, Gerd; Macgregor, Stuart A.; Weller, Andrew S.
Journal of publication	Journal of the American Chemical Society
Year of publication	2016
Journal volume	138
Journal issue	40
Pages of publication	13369 - 13378
a	19.0579 ± 0.0002 Å
b	17.9828 ± 0.0002 Å
c	19.5453 ± 0.0002 Å
α	90°
β	91.7138 ± 0.0009°
γ	90°
Cell volume	6695.46 ± 0.12 Å³
Cell temperature	150 K
Ambient diffraction temperature	150 K
Number of distinct elements	7
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	0.2699
Residual factor for significantly intense reflections	0.1918
Weighted residual factors for all reflections	0.3527
Weighted residual factors for significantly intense reflections	0.1781
Weighted residual factors for all reflections included in the refinement	0.1631
Goodness-of-fit parameter for all reflections included in the refinement	1.2632
Diffraction radiation probe	neutron
Diffraction radiation wavelength	0.85 Å
Diffraction radiation type	neutron
Has coordinates	Yes
Has disorder	No
Has F_obs	No

Version history

Revision	Date	Message	Files
241268 (current)	2019-11-25	cif/ Adding structures of 4130932, 4130933, 4130934, 4130935, 4130936 via cif-deposit CGI script.	4130932.cif