Crystallography Open Database

Information card for entry 4112916

Preview

Coordinates	4112916.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C32 H20 B Br2 F2 N3
Calculated formula	C32 H20 B Br2 F2 N3
SMILES	c12c(c3ccccc3)c(Br)c(c3ccccc3)n1[B]([n]1c(c(c3ccccc3)c(Br)c1c1ccccc1)=N2)(F)F
Title of publication	In Vitro Demonstration of the Heavy-Atom Effect for Photodynamic Therapy
Authors of publication	Aoife Gorman; John Killoran; Caroline O'Shea; Tony Kenna; William M. Gallagher; Donal F. O'Shea
Journal of publication	Journal of the American Chemical Society
Year of publication	2004
Journal volume	126
Pages of publication	10619 - 10631
a	19.7763 ± 0.0016 Å
b	17.0482 ± 0.0014 Å
c	8.2902 ± 0.0007 Å
α	90°
β	110.11 ± 0.001°
γ	90°
Cell volume	2624.6 ± 0.4 Å³
Cell temperature	100 ± 2 K
Ambient diffraction temperature	100 ± 2 K
Number of distinct elements	6
Space group number	9
Hermann-Mauguin space group symbol	C 1 c 1
Hall space group symbol	C -2yc
Residual factor for all reflections	0.0281
Residual factor for significantly intense reflections	0.0266
Weighted residual factors for significantly intense reflections	0.0632
Weighted residual factors for all reflections included in the refinement	0.0639
Goodness-of-fit parameter for all reflections included in the refinement	1.062
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
178900 (current)	2016-03-22	cif/4/11/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 4/11/29.	4112916.cif
120077	2014-07-12	Adding DOIs to range 4/11 structures.	4112916.cif
65334	2012-09-05	cif/ Adding structures of 4112916 via cif-deposit CGI script.	4112916.cif