Crystallography Open Database

Information card for entry 7713630

Preview

Coordinates	7713630.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C9 H27 B11 I5 N
Calculated formula	C9 H27 B11 I5 N
Title of publication	Regioselective B2–6 penta-iodination of the [CB11H12]– monocarborane cluster by palladium catalysis
Authors of publication	Lin, Chuhao; Jin, Yujie; Sun, Jizeng; Ye, Zehua; Chen, Tao; Liu, Jiyong; Duttwyler, Simon
Journal of publication	Dalton Transactions
Year of publication	2023
a	9.3682 ± 0.0003 Å
b	11.1316 ± 0.0003 Å
c	25.1118 ± 0.0009 Å
α	90°
β	92.214 ± 0.001°
γ	90°
Cell volume	2616.78 ± 0.14 Å³
Cell temperature	170 ± 2 K
Ambient diffraction temperature	170 K
Number of distinct elements	5
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	0.0311
Residual factor for significantly intense reflections	0.0289
Weighted residual factors for significantly intense reflections	0.064
Weighted residual factors for all reflections included in the refinement	0.0649
Goodness-of-fit parameter for all reflections included in the refinement	1.11
Diffraction radiation wavelength	0.71073 Å
Diffraction radiation type	MoKα
Has coordinates	Yes
Has disorder	No
Has F_obs	No

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