Crystallography Open Database

Information card for entry 4026820

Preview

Coordinates	4026820.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C28 H18 B F2 N3 S2
Calculated formula	C28 H18 B F2 N3 S2
Title of publication	Replacing Phenyl Ring with Thiophene: An Approach to Longer Wavelength Aza-dipyrromethene Boron Difluoride (Aza-BODIPY) Dyes
Authors of publication	Xinfu Zhang; Haibo Yu; Yi Xiao
Journal of publication	Journal of Organic Chemistry
Year of publication	2012
Journal volume	77
Pages of publication	669 - 673
a	10.776 ± 0.002 Å
b	12.517 ± 0.003 Å
c	17.465 ± 0.004 Å
α	90°
β	90°
γ	90°
Cell volume	2355.7 ± 0.9 Å³
Cell temperature	273 ± 2 K
Ambient diffraction temperature	273 ± 2 K
Number of distinct elements	6
Space group number	33
Hermann-Mauguin space group symbol	P n a 21
Hall space group symbol	P 2c -2n
Residual factor for all reflections	0.0508
Residual factor for significantly intense reflections	0.043
Weighted residual factors for significantly intense reflections	0.1488
Weighted residual factors for all reflections included in the refinement	0.1689
Goodness-of-fit parameter for all reflections included in the refinement	0.55
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
178447 (current)	2016-03-21	cif/4/02/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 4/02/68.	4026820.cif
80874	2013-04-11	cif/ Adding structures of 4026820 via cif-deposit CGI script.	4026820.cif