Crystallography Open Database

Information card for entry 1515330

Preview

Coordinates	1515330.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C46 H61 B F2 N4 O11
Calculated formula	C46 H61 B F2 N4 O11
SMILES	F[B]1(F)[n]2c(=C(c3n1c(cc3C)C)c1ccc(N(CC(=O)OCC)CC(=O)OCC)c(OCCOc3cc(ccc3N(CC(=O)OCC)CC(=O)OCC)C)c1)c(cc2C)C.CCO
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	11.339 Å
b	30.546 Å
c	13.56 Å
α	90°
β	100.98°
γ	90°
Cell volume	4610.68 Å³
Cell temperature	213 ± 2 K
Ambient diffraction temperature	213 ± 2 K
Number of distinct elements	6
Space group number	14
Hermann-Mauguin space group symbol	P 1 21/a 1
Hall space group symbol	-P 2yab
Residual factor for all reflections	0.2002
Residual factor for significantly intense reflections	0.1351
Weighted residual factors for significantly intense reflections	0.3753
Weighted residual factors for all reflections included in the refinement	0.4437
Goodness-of-fit parameter for all reflections included in the refinement	1.526
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.	1515330.cif
111127	2014-04-20	cif/ Adding structures of 1515330, 1515331 via cif-deposit CGI script.	1515330.cif