Crystallography Open Database

Information card for entry 1558793

Preview

Coordinates	1558793.cif
Original paper (by DOI)	HTML

Structure parameters

Common name	Integration
Formula	C15 H10 Br2 N2
Calculated formula	C15 H10 Br2 N2
SMILES	Brc1nc(cc1)=C(c1[nH]c(Br)cc1)c1ccccc1
Title of publication	Crystal Structure of 1,9-Dibromo-5-phenyldipyrrin, Tetrapyrrole Synthesis Derivative and Free Base Ligand of BODIPY Building Blocks
Authors of publication	O’SHEA, Donal F.; SOMMER, Roger D.; TANIGUCHI, Masahiko; LINDSEY, Jonathan S.
Journal of publication	X-ray Structure Analysis Online
Year of publication	2020
Journal volume	36
Journal issue	0
Pages of publication	21 - 22
a	9.9415 ± 0.0001 Å
b	15.8691 ± 0.0003 Å
c	10.216 ± 0.0002 Å
α	90°
β	118.805 ± 0.001°
γ	90°
Cell volume	1412.28 ± 0.04 Å³
Cell temperature	566 ± 2 K
Ambient diffraction temperature	566 ± 2 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	0.038
Residual factor for significantly intense reflections	0.0266
Weighted residual factors for significantly intense reflections	0.0599
Weighted residual factors for all reflections included in the refinement	0.0653
Goodness-of-fit parameter for all reflections included in the refinement	1.032
Diffraction radiation wavelength	0.7107 Å
Diffraction radiation type	MoKα
Has coordinates	Yes
Has disorder	No
Has F_obs	No

Version history

Revision	Date	Message	Files
258164 (current)	2020-10-06	cif/ Updating files of 1558793 Original log message: Adding full bibliography for 1558793.cif.	1558793.cif
255111	2020-08-06	cif/ Adding structures of 1558793 via cif-deposit CGI script.	1558793.cif