Crystallography Open Database

Information card for entry 4124387

Preview

Coordinates	4124387.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C37 H29 B F8 N P Ru
Calculated formula	C37 H29 B F8 N P Ru
SMILES	[cH]12[cH]3[cH]4[cH]5[cH]1[Ru]12345(c2cccc[n+]2[C@@H](C=1c1ccc(cc1)C(F)(F)F)F)[P](c1ccccc1)(c1ccccc1)c1ccccc1.[B](F)(F)(F)[F-]
Title of publication	Outer-Sphere Electrophilic Fluorination of Organometallic Complexes.
Authors of publication	Milner, Lucy M.; Pridmore, Natalie E.; Whitwood, Adrian C.; Lynam, Jason M.; Slattery, John M.
Journal of publication	Journal of the American Chemical Society
Year of publication	2015
Journal volume	137
Journal issue	33
Pages of publication	10753 - 10759
a	9.34095 ± 0.00017 Å
b	17.7554 ± 0.0003 Å
c	9.85967 ± 0.00018 Å
α	90°
β	102.946 ± 0.0018°
γ	90°
Cell volume	1593.68 ± 0.05 Å³
Cell temperature	110.05 ± 0.1 K
Ambient diffraction temperature	110.05 ± 0.1 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	0.0322
Residual factor for significantly intense reflections	0.0291
Weighted residual factors for significantly intense reflections	0.0588
Weighted residual factors for all reflections included in the refinement	0.0606
Goodness-of-fit parameter for all reflections included in the refinement	1.035
Diffraction radiation wavelength	0.7107 Å
Diffraction radiation type	MoKα
Has coordinates	Yes
Has disorder	No
Has F_obs	No

Version history

Revision	Date	Message	Files
154277 (current)	2015-09-04	cif/ Adding structures of 4124387 via cif-deposit CGI script.	4124387.cif