Crystallography Open Database

Information card for entry 1548904

Preview

Coordinates	1548904.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C27 H32 B2 N Na O5
Calculated formula	C27 H24 B2 N Na O5
SMILES	C1(C)(C)O[B](B4OC(C)(C(C)(C)O4)C)(OC1(C)C)[n]1ccc(c2ccccc2)cc1.c1ccco1.[Na+]
Title of publication	Super electron donors derived from diboron.
Authors of publication	Zhang, Li; Jiao, Lei
Journal of publication	Chemical science
Year of publication	2018
Journal volume	9
Journal issue	10
Pages of publication	2711 - 2722
a	14.245 ± 0.002 Å
b	17.905 ± 0.002 Å
c	11.3809 ± 0.0009 Å
α	90°
β	90°
γ	90°
Cell volume	2902.8 ± 0.6 Å³
Cell temperature	173 ± 0.1 K
Ambient diffraction temperature	173 ± 0.1 K
Number of distinct elements	6
Space group number	57
Hermann-Mauguin space group symbol	P b c m
Hall space group symbol	-P 2c 2b
Residual factor for all reflections	0.1286
Residual factor for significantly intense reflections	0.0895
Weighted residual factors for significantly intense reflections	0.2458
Weighted residual factors for all reflections included in the refinement	0.2854
Goodness-of-fit parameter for all reflections included in the refinement	1.051
Diffraction radiation probe	x-ray
Diffraction radiation wavelength	1.54184 Å
Diffraction radiation type	CuKα
Has coordinates	Yes
Has disorder	Yes
Has F_obs	No

Version history

Revision	Date	Message	Files
228636 (current)	2019-11-17	cif/ Updating files of 1548904, 1548905 Original log message: Adding full bibliography for 1548904--1548905.cif.	1548904.cif
206380	2018-02-13	cif/ Adding structures of 1548904, 1548905 via cif-deposit CGI script.	1548904.cif