Crystallography Open Database

Information card for entry 1554837

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Coordinates	1554837.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C49 H29 B F20 N O2 Rh
Calculated formula	C49 H29 B F20 N O2 Rh
SMILES	[Rh]123456([O]=C(OC2Cc2ccccc2c2[n]1cccc2)C)[c]1([c]3([c]4([c]5([c]61C)C)C)C)C.Fc1c(c(F)c(F)c(F)c1F)[B-](c1c(F)c(F)c(F)c(F)c1F)(c1c(F)c(F)c(F)c(F)c1F)c1c(F)c(F)c(F)c(F)c1F
Title of publication	An efficient method for the preparation of styrene derivatives via Rh(III)-catalyzed direct C-H vinylation.
Authors of publication	Otley, Kate D.; Ellman, Jonathan A.
Journal of publication	Organic letters
Year of publication	2015
Journal volume	17
Journal issue	5
Pages of publication	1332 - 1335
a	12.2787 ± 0.0002 Å
b	24.2002 ± 0.0004 Å
c	15.5541 ± 0.0011 Å
α	90°
β	101.818 ± 0.007°
γ	90°
Cell volume	4523.9 ± 0.4 Å³
Cell temperature	93 ± 2 K
Ambient diffraction temperature	93 ± 2 K
Number of distinct elements	7
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	0.0463
Residual factor for significantly intense reflections	0.036
Weighted residual factors for significantly intense reflections	0.0742
Weighted residual factors for all reflections included in the refinement	0.078
Goodness-of-fit parameter for all reflections included in the refinement	1.031
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
238145 (current)	2019-11-24	cif/ Adding structures of 1554837 via cif-deposit CGI script.	1554837.cif