Crystallography Open Database

Information card for entry 1545282

Preview

Coordinates	1545282.cif
Original paper (by DOI)	HTML

Structure parameters

Common name	[(PNP)RhCF][CHB11Cl11]
Chemical name	[(PNP)RhCF][CHB11Cl11]
Formula	C28 H41 B11 Cl11 F N P2 Rh
Calculated formula	C28 H41 B11 Cl11 F N P2 Rh
SMILES	[Rh]12([P](c3c(N2c2ccc(cc2[P]1(C(C)C)C(C)C)C)ccc(c3)C)(C(C)C)C(C)C)#CF.[B]1234([B]567([B]89%10([B]%11%12%13([B]%141([B]1%152([B]235([B]368([B]59%11([B]%12%141([B]%15235Cl)Cl)Cl)Cl)Cl)Cl)(Cl)[CH]47%10%13)Cl)Cl)Cl)Cl
Title of publication	Fluorocarbene, fluoroolefin, and fluorocarbyne complexes of Rh
Authors of publication	Pell, Christopher J.; Zhu, Yanjun; Huacuja, Rafael; Herbert, David E.; Hughes, Russell P.; Ozerov, Oleg V.
Journal of publication	Chem. Sci.
Year of publication	2017
Journal volume	8
Journal issue	4
Pages of publication	3178
a	20.427 ± 0.005 Å
b	19.756 ± 0.005 Å
c	11.606 ± 0.003 Å
α	90°
β	90°
γ	90°
Cell volume	4684 ± 2 Å³
Cell temperature	110 ± 2 K
Ambient diffraction temperature	110 ± 2 K
Number of distinct elements	8
Space group number	33
Hermann-Mauguin space group symbol	P n a 21
Hall space group symbol	P 2c -2n
Residual factor for all reflections	0.0683
Residual factor for significantly intense reflections	0.059
Weighted residual factors for significantly intense reflections	0.1451
Weighted residual factors for all reflections included in the refinement	0.1511
Goodness-of-fit parameter for all reflections included in the refinement	1.075
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
195007 (current)	2017-04-05	cif/ Updating files of 1545280, 1545281, 1545282 Original log message: Adding full bibliography for 1545280--1545282.cif.	1545282.cif
192209	2017-02-17	cif/ Adding structures of 1545280, 1545281, 1545282 via cif-deposit CGI script.	1545282.cif