Crystallography Open Database

Information card for entry 7112952

Preview

Coordinates	7112952.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C36 H43 B Cl2 F2 N6 O4
Calculated formula	C36 H43 B Cl2 F2 N6 O4
Title of publication	First bodipy-DOTA derivatives as probes for bimodal imaging.
Authors of publication	Bernhard, Claire; Goze, Christine; Rousselin, Yoann; Denat, Franck
Journal of publication	Chemical communications (Cambridge, England)
Year of publication	2010
Journal volume	46
Journal issue	43
Pages of publication	8267 - 8269
a	9.5109 ± 0.0004 Å
b	12.5631 ± 0.0006 Å
c	16.3648 ± 0.0008 Å
α	101.572 ± 0.002°
β	103.112 ± 0.003°
γ	99.345 ± 0.003°
Cell volume	1820.86 ± 0.15 Å³
Cell temperature	115 ± 2 K
Ambient diffraction temperature	115 ± 2 K
Number of distinct elements	7
Space group number	2
Hermann-Mauguin space group symbol	P -1
Hall space group symbol	-P 1
Residual factor for all reflections	0.1499
Residual factor for significantly intense reflections	0.0979
Weighted residual factors for significantly intense reflections	0.1917
Weighted residual factors for all reflections included in the refinement	0.2229
Goodness-of-fit parameter for all reflections included in the refinement	1.134
Diffraction radiation wavelength	0.71073 Å
Diffraction radiation type	MoKα
Has coordinates	Yes
Has disorder	Yes
Has F_obs	No

Version history

Revision	Date	Message	Files
180243 (current)	2016-03-26	cif/7/11/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 7/11/29.	7112952.cif
112179	2014-04-30	cif/ Adding structures of 7112952 via cif-deposit CGI script.	7112952.cif