Crystallography Open Database

Information card for entry 4514437

Preview

Coordinates	4514437.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C10 H19 B10 N O
Calculated formula	C10 H19 B10 N O
SMILES	c1(ccccc1)C(=O)N[B]1234[CH]567[C]89%10(C)[BH]%1115[BH]153[BH]38%11[BH]8%11%10[BH]%1079[BH]726[BH]241[BH]8%107[BH]53%112
Title of publication	Rhodium-Catalyzed Amidation of the Cage B(4)‒H Bond in o-Carboranes with Dioxazolones by Carboxylic Acid-Assisted B(4)‒H Bond Activation
Authors of publication	Baek, Yonghyeon; Kim, Suhui; Son, Jeong-Yu; Lee, Kooyeon; Kim, Dongwook; Lee, Phil Ho
Journal of publication	ACS Catalysis
Year of publication	2019
Pages of publication	10418
a	9.4145 ± 0.0006 Å
b	16.7722 ± 0.001 Å
c	20.1088 ± 0.0011 Å
α	90°
β	90°
γ	90°
Cell volume	3175.2 ± 0.3 Å³
Cell temperature	173 ± 2 K
Ambient diffraction temperature	173 ± 2 K
Number of distinct elements	5
Space group number	61
Hermann-Mauguin space group symbol	P b c a
Hall space group symbol	-P 2ac 2ab
Residual factor for all reflections	0.0979
Residual factor for significantly intense reflections	0.054
Weighted residual factors for significantly intense reflections	0.1225
Weighted residual factors for all reflections included in the refinement	0.1445
Goodness-of-fit parameter for all reflections included in the refinement	1.066
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
219539 (current)	2019-10-28	cif/ Adding structures of 4514437 via cif-deposit CGI script.	4514437.cif