Crystallography Open Database

Information card for entry 7131039

Preview

Coordinates	7131039.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C45.51 H58.03 B11 Br5 N O3.84
Calculated formula	C45.508 H58.016 B11 Br5 N O3.836
Title of publication	Palladium-catalyzed B7-11 penta-arylation of the {CB<sub>11</sub>} monocarborane cluster.
Authors of publication	Jin, Yujie; Sun, Jizeng; Zhang, Kang; Liu, Jiyong; Wörle, Michael; Duttwyler, Simon
Journal of publication	Chemical communications (Cambridge, England)
Year of publication	2022
Journal volume	59
Journal issue	1
Pages of publication	67 - 70
a	12.7612 ± 0.0003 Å
b	14.7509 ± 0.0003 Å
c	16.4625 ± 0.0004 Å
α	67.077 ± 0.001°
β	74.749 ± 0.001°
γ	69.03 ± 0.001°
Cell volume	2637.44 ± 0.11 Å³
Cell temperature	170 ± 2 K
Ambient diffraction temperature	170 K
Number of distinct elements	6
Space group number	2
Hermann-Mauguin space group symbol	P -1
Hall space group symbol	-P 1
Residual factor for all reflections	0.0654
Residual factor for significantly intense reflections	0.0513
Weighted residual factors for significantly intense reflections	0.122
Weighted residual factors for all reflections included in the refinement	0.1298
Goodness-of-fit parameter for all reflections included in the refinement	1.037
Diffraction radiation probe	x-ray
Diffraction radiation wavelength	0.71073 Å
Diffraction radiation type	MoKα
Diffraction radiation X-ray symbol	K-L~3~
Has coordinates	Yes
Has disorder	Yes
Has F_obs	No

Version history

Revision	Date	Message	Files
283023 (current)	2023-05-05	cif/ Updating files of 7131036, 7131037, 7131038, 7131039, 7131040 Original log message: Adding full bibliography for 7131036--7131040.cif.	7131039.cif
279611	2022-11-29	cif/ Adding structures of 7131036, 7131037, 7131038, 7131039, 7131040 via cif-deposit CGI script.	7131039.cif