Crystallography Open Database

Information card for entry 1575723

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Coordinates	1575723.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C42 H76 B22 N4
Calculated formula	C42 H76 B22 N4
Title of publication	Microwave-assisted Pd-catalyzed B-N cross-coupling for efficient functionalization of the carbaborate [CB<sub>11</sub>H<sub>12</sub>]<sup/>.
Authors of publication	Jin, Yujie; Chen, Lianyu; Jiang, Chennuo; Liu, Jiyong; Zhang, Kang; Duttwyler, Simon
Journal of publication	Chemical communications (Cambridge, England)
Year of publication	2025
Journal volume	61
Journal issue	83
Pages of publication	16262 - 16265
a	9.8245 ± 0.0004 Å
b	32.4522 ± 0.001 Å
c	16.2721 ± 0.0006 Å
α	90°
β	90°
γ	90°
Cell volume	5188 ± 0.3 Å³
Cell temperature	170 ± 2 K
Ambient diffraction temperature	170 K
Number of distinct elements	4
Space group number	52
Hermann-Mauguin space group symbol	P n n a
Hall space group symbol	-P 2a 2bc
Residual factor for all reflections	0.1008
Residual factor for significantly intense reflections	0.0798
Weighted residual factors for significantly intense reflections	0.2469
Weighted residual factors for all reflections included in the refinement	0.2724
Goodness-of-fit parameter for all reflections included in the refinement	1.046
Diffraction radiation wavelength	0.71073 Å
Diffraction radiation type	MoKα
Has coordinates	Yes
Has disorder	No
Has F_obs	No

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