Crystallography Open Database

Information card for entry 7157373

Preview

Coordinates	7157373.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C33 H26 B Cl2 F4 N3
Calculated formula	C33 H26 B Cl2 F4 N3
SMILES	ClCCl.[B](F)(F)(F)[F-].N(=c1[nH+]c(cc1c1ccccc1)c1ccccc1)c1[nH]c(cc1c1ccccc1)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	10.2647 ± 0.0003 Å
b	11.6265 ± 0.0004 Å
c	13.2263 ± 0.0004 Å
α	74.145 ± 0.002°
β	82.775 ± 0.002°
γ	72.328 ± 0.002°
Cell volume	1445.18 ± 0.08 Å³
Cell temperature	125 ± 2 K
Ambient diffraction temperature	125 ± 2 K
Number of distinct elements	6
Space group number	2
Hermann-Mauguin space group symbol	P -1
Hall space group symbol	-P 1
Residual factor for all reflections	0.0983
Residual factor for significantly intense reflections	0.0525
Weighted residual factors for significantly intense reflections	0.1279
Weighted residual factors for all reflections included in the refinement	0.1513
Goodness-of-fit parameter for all reflections included in the refinement	1.004
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.	7157373.cif
249112	2020-03-06	cif/ Adding structures of 7157373, 7157374, 7157375, 7157376, 7157377 via cif-deposit CGI script.	7157373.cif