Crystallography Open Database

Information card for entry 7039106

Preview

Coordinates	7039106.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C49 H43 F N3 O2 Rh S2
Calculated formula	C49 H43 F N3 O2 Rh S2
SMILES	[n]12[Rh]34(c5c(c1sc1ccc(cc21)C(C)(C)C)cccc5)([n]1c(sc2ccc(cc12)C(C)(C)C)c1c3cccc1)[N]1=C(OC[C@@H]1c1ccccc1)c1c(O4)cccc1F
Title of publication	Expanding the family of bis-cyclometalated chiral-at-metal rhodium(iii) catalysts with a benzothiazole derivative.
Authors of publication	Ma, Jiajia; Shen, Xiaodong; Harms, Klaus; Meggers, Eric
Journal of publication	Dalton transactions (Cambridge, England : 2003)
Year of publication	2016
Journal volume	45
Journal issue	20
Pages of publication	8320 - 8323
a	9.9533 ± 0.0007 Å
b	13.4582 ± 0.001 Å
c	15.8253 ± 0.0012 Å
α	90°
β	102.666 ± 0.002°
γ	90°
Cell volume	2068.3 ± 0.3 Å³
Cell temperature	100 ± 2 K
Ambient diffraction temperature	100 ± 2 K
Number of distinct elements	7
Space group number	4
Hermann-Mauguin space group symbol	P 1 21 1
Hall space group symbol	P 2yb
Residual factor for all reflections	0.0498
Residual factor for significantly intense reflections	0.0406
Weighted residual factors for significantly intense reflections	0.0897
Weighted residual factors for all reflections included in the refinement	0.0938
Goodness-of-fit parameter for all reflections included in the refinement	1.035
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
185415 (current)	2016-08-07	cif/ Updating files of 7039105, 7039106 Original log message: Adding full bibliography for 7039105--7039106.cif.	7039106.cif
182344	2016-04-28	cif/ Adding structures of 7039105, 7039106 via cif-deposit CGI script.	7039106.cif