Crystallography Open Database

Information card for entry 1573987

Preview

Coordinates	1573987.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C21 H53 B11 Cl6 N2 O2
Calculated formula	C21 H53 B11 Cl6 N2 O2
SMILES	[N+](CC)(CC)(CC)CC.O(N1C(CC(OC)CC1(C)C)(C)C)[B]1234[BH]567[BH]89%10[CH]%11%12%13[BH]%14%158[BH]8%16%11[BH]%11%17%12[BH]59%13[BH]47%17[BH]3%16%11[BH]2%158[BH]16%10%14.ClC(Cl)Cl.ClC(Cl)Cl
Title of publication	Oxidation-induced nucleophilic substitution at the electron-rich B(12) vertex in [CB<sub>11</sub>H<sub>12</sub>]<sup>-</sup> under catalyst-free conditions.
Authors of publication	Sun, Wanqi; Jin, Yujie; Wang, Yongtao; Wen, Zeyu; Sun, Jizeng; Yao, Jia; Duttwyler, Simon; Li, Haoran
Journal of publication	Chemical science
Year of publication	2025
Journal volume	16
Journal issue	14
Pages of publication	5942 - 5947
a	23.2378 ± 0.0009 Å
b	9.4437 ± 0.0004 Å
c	17.9211 ± 0.0007 Å
α	90°
β	109.429 ± 0.001°
γ	90°
Cell volume	3708.8 ± 0.3 Å³
Cell temperature	170 K
Ambient diffraction temperature	170 K
Number of distinct elements	6
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	0.0545
Residual factor for significantly intense reflections	0.0445
Weighted residual factors for significantly intense reflections	0.1182
Weighted residual factors for all reflections included in the refinement	0.1248
Goodness-of-fit parameter for all reflections included in the refinement	1.053
Diffraction radiation wavelength	1.34139 Å
Diffraction radiation type	GaKα
Has coordinates	Yes
Has disorder	No
Has F_obs	No

Version history

Revision	Date	Message	Files
298787 (current)	2025-04-05	cif/ Updating files of 1573985, 1573986, 1573987, 1573988 Original log message: Adding full bibliography for 1573985--1573988.cif.	1573987.cif
297881	2025-02-27	cif/ Adding structures of 1573985, 1573986, 1573987, 1573988 via cif-deposit CGI script.	1573987.cif