Crystallography Open Database

Information card for entry 1572276

Preview

Coordinates	1572276.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C22 H14 B2 Cl2
Calculated formula	C22 H14 B2 Cl2
SMILES	B1(c2c(C=Cc3cc4B(c5c(C=Cc4cc13)cccc5)Cl)cccc2)Cl
Title of publication	Pentacyclic fused diborepinium ions with carbene- and carbone-mediated deep-blue to red emission.
Authors of publication	Hollister, Kimberly K.; Molino, Andrew; Le, VuongVy V; Jones, Nula; Smith, Wyatt J.; Müller, Peter; Dickie, Diane A.; Wilson, David J. D.; Gilliard, Jr, Robert J
Journal of publication	Chemical science
Year of publication	2024
Journal volume	15
Journal issue	35
Pages of publication	14358 - 14370
a	13.331 ± 0.004 Å
b	3.9432 ± 0.0011 Å
c	16.631 ± 0.005 Å
α	90°
β	108.334 ± 0.007°
γ	90°
Cell volume	829.9 ± 0.4 Å³
Cell temperature	100.01 K
Ambient diffraction temperature	100.01 K
Number of distinct elements	4
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	0.0947
Residual factor for significantly intense reflections	0.0501
Weighted residual factors for significantly intense reflections	0.1177
Weighted residual factors for all reflections included in the refinement	0.1385
Goodness-of-fit parameter for all reflections included in the refinement	1.018
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
295193 (current)	2024-10-06	cif/ Updating files of 1572276, 1572277, 1572278, 1572279, 1572280, 1572281, 1572282, 1572283, 1572284, 1572285, 1572286, 1572287 Original log message: Adding full bibliography for 1572276--1572287.cif.	1572276.cif
293956	2024-08-06	cif/ Adding structures of 1572276, 1572277, 1572278, 1572279, 1572280, 1572281, 1572282, 1572283, 1572284, 1572285, 1572286, 1572287 via cif-deposit CGI script.	1572276.cif