Crystallography Open Database

Information card for entry 4085529

Preview

Coordinates	4085529.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C61 H49 B Cl3 F24 N4 O2 Rh
Calculated formula	C61 H49 B Cl3 F24 N4 O2 Rh
Title of publication	Coordination Induced Atropisomerism in an NHC-Based Rhodium Macrocycle
Authors of publication	Andrew, Rhiann E.; Ferdani, Dominic W.; Ohlin, C. André; Chaplin, Adrian B.
Journal of publication	Organometallics
Year of publication	2015
Journal volume	34
Journal issue	5
Pages of publication	913
a	13.0625 ± 0.0012 Å
b	15.765 ± 0.0013 Å
c	17.5041 ± 0.0014 Å
α	70.987 ± 0.007°
β	83.584 ± 0.007°
γ	70.335 ± 0.008°
Cell volume	3209.2 ± 0.5 Å³
Cell temperature	150 ± 2 K
Ambient diffraction temperature	150 ± 2 K
Number of distinct elements	8
Space group number	2
Hermann-Mauguin space group symbol	P -1
Hall space group symbol	-P 1
Residual factor for all reflections	0.1243
Residual factor for significantly intense reflections	0.081
Weighted residual factors for significantly intense reflections	0.1408
Weighted residual factors for all reflections included in the refinement	0.1587
Goodness-of-fit parameter for all reflections included in the refinement	1.071
Diffraction radiation wavelength	0.71073 Å
Diffraction radiation type	MoKα
Has coordinates	Yes
Has disorder	Yes
Has F_obs	No

Version history

Revision	Date	Message	Files
178744 (current)	2016-03-21	cif/4/08/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 4/08/55.	4085529.cif
134866	2015-04-04	cif/ Updating files of 4085529 Original log message: Adding full bibliography for 4085529.cif.	4085529.cif
132025	2015-02-19	cif/ Adding structures of 4085529 via cif-deposit CGI script.	4085529.cif