Crystallography Open Database

Information card for entry 7157376

Preview

Coordinates	7157376.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C28 H18 B Cl2 N3
Calculated formula	C28 H18 B Cl2 N3
SMILES	Cl[B]1(Cl)[n]2c(c3ccccc3c2=Nc2n1c(c1c2cccc1)c1ccccc1)c1ccccc1
Title of publication	Synthesis, properties and reactivity of BCl<sub>2</sub> aza-BODIPY complexes and salts of the aza-dipyrrinato scaffold.
Authors of publication	Diaz-Rodriguez, Roberto M; Burke, Luke; Robertson, Katherine N.; Thompson, Alison
Journal of publication	Organic & biomolecular chemistry
Year of publication	2020
Journal volume	18
Journal issue	11
Pages of publication	2139 - 2147
a	9.965 ± 0.002 Å
b	10.359 ± 0.003 Å
c	11.761 ± 0.003 Å
α	79.445 ± 0.003°
β	86.088 ± 0.003°
γ	67.63 ± 0.003°
Cell volume	1103.7 ± 0.5 Å³
Cell temperature	125 ± 2 K
Ambient diffraction temperature	125 ± 2 K
Number of distinct elements	5
Space group number	2
Hermann-Mauguin space group symbol	P -1
Hall space group symbol	-P 1
Residual factor for all reflections	0.1042
Residual factor for significantly intense reflections	0.0537
Weighted residual factors for significantly intense reflections	0.1184
Weighted residual factors for all reflections included in the refinement	0.1383
Goodness-of-fit parameter for all reflections included in the refinement	1.037
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
250370 (current)	2020-04-05	cif/ Updating files of 7157373, 7157374, 7157375, 7157376, 7157377 Original log message: Adding full bibliography for 7157373--7157377.cif.	7157376.cif
249112	2020-03-06	cif/ Adding structures of 7157373, 7157374, 7157375, 7157376, 7157377 via cif-deposit CGI script.	7157376.cif