Crystallography Open Database

Information card for entry 1544287

Preview

Coordinates	1544287.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C50 H86 P3 Rh
Calculated formula	C50 H86 P3 Rh
SMILES	[Rh]1([P](CC[P]1(C1CCCCC1)C1CCCCC1)(C1CCCCC1)C1CCCCC1)([P](C1CCCCC1)(C1CCCCC1)C1CCCCC1)c1ccccc1
Title of publication	Mechanistic study of the rhodium-catalyzed carboxylation of simple aromatic compounds with carbon dioxide
Authors of publication	Suga, Takuya; Saitou, Takanobu; Takaya, Jun; Iwasawa, Nobuharu
Journal of publication	Chem. Sci.
Year of publication	2017
Journal volume	8
Journal issue	2
Pages of publication	1454
a	10.4706 ± 0.0012 Å
b	22.65 ± 0.003 Å
c	19.939 ± 0.002 Å
α	90°
β	98.7248 ± 0.0016°
γ	90°
Cell volume	4674 ± 0.9 Å³
Cell temperature	123 ± 2 K
Ambient diffraction temperature	123 ± 2 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	0.0693
Residual factor for significantly intense reflections	0.0567
Weighted residual factors for significantly intense reflections	0.1364
Weighted residual factors for all reflections included in the refinement	0.1462
Goodness-of-fit parameter for all reflections included in the refinement	1.074
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
191514 (current)	2017-02-04	cif/ Updating files of 1544287 Original log message: Adding full bibliography for 1544287.cif.	1544287.cif
187321	2016-10-14	cif/ Adding structures of 1544287 via cif-deposit CGI script.	1544287.cif