Crystallography Open Database

Information card for entry 1515331

Preview

Coordinates	1515331.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C50 H59 B F2 N4 O10
Calculated formula	C50 H59 B F2 N4 O10
SMILES	O(c1cc(ccc1N(CC(=O)OCC)CC(=O)OCC)C)CCOc1c(N(CC(=O)OCC)CC(=O)OCC)ccc(c2ccc(C3=c4c(C)cc([n]4[B](n4c(C)cc(c34)C)(F)F)C)cc2)c1
Title of publication	Dynamics of ion-regulated photoinduced electron transfer in BODIPY-BAPTA conjugates
Authors of publication	Batat, Pinar; Vives, Guillaume; Bofinger, Robin; Chang, Ren-Wei; Kauffmann, Brice; Oda, Reiko; Jonusauskas, Gediminas; McClenaghan, Nathan D.
Journal of publication	Photochemical & Photobiological Sciences
Year of publication	2012
Journal volume	11
Journal issue	11
Pages of publication	1666
a	31.941 ± 0.006 Å
b	13.922 ± 0.003 Å
c	23.065 ± 0.005 Å
α	90°
β	101.67 ± 0.03°
γ	90°
Cell volume	10045 ± 4 Å³
Cell temperature	293 ± 2 K
Ambient diffraction temperature	293 ± 2 K
Number of distinct elements	6
Space group number	15
Hermann-Mauguin space group symbol	C 1 2/c 1
Hall space group symbol	-C 2yc
Residual factor for all reflections	0.1743
Residual factor for significantly intense reflections	0.1475
Weighted residual factors for significantly intense reflections	0.4223
Weighted residual factors for all reflections included in the refinement	0.4489
Goodness-of-fit parameter for all reflections included in the refinement	1.821
Diffraction radiation wavelength	1.54178 Å
Diffraction radiation type	CuKα
Has coordinates	Yes
Has disorder	No
Has F_obs	No

Version history

Revision	Date	Message	Files
176729 (current)	2016-02-18	cif/ (antanas@echidna.ibt.lt) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in range 1.	1515331.cif
111127	2014-04-20	cif/ Adding structures of 1515330, 1515331 via cif-deposit CGI script.	1515331.cif