Crystallography Open Database

Information card for entry 1502685

Preview

Coordinates	1502685.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C110 H76 Cl4 Cu F6 N4 P
Calculated formula	C110 H76 Cl4 Cu F6 N4 P
Title of publication	Influence of ligand substitution on excited state structural dynamics in Cu(I) bisphenanthroline complexes.
Authors of publication	Lockard, Jenny V.; Kabehie, Sanaz; Zink, Jeffrey I.; Smolentsev, Grigory; Soldatov, Alexander; Chen, Lin X.
Journal of publication	The journal of physical chemistry. B
Year of publication	2010
Journal volume	114
Journal issue	45
Pages of publication	14521 - 14527
a	24.538 ± 0.003 Å
b	28.186 ± 0.003 Å
c	18.9595 ± 0.0019 Å
α	90°
β	129.526 ± 0.001°
γ	90°
Cell volume	10114.5 ± 1.9 Å³
Cell temperature	100 ± 2 K
Ambient diffraction temperature	100 ± 2 K
Number of distinct elements	7
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	0.0822
Residual factor for significantly intense reflections	0.0574
Weighted residual factors for significantly intense reflections	0.1683
Weighted residual factors for all reflections included in the refinement	0.1807
Goodness-of-fit parameter for all reflections included in the refinement	1.034
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
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.	1502685.cif
91932	2013-12-28	cif/ (saulius@koala.ibt.lt) Adding DOIs that could be assigned unambiguously to the range 1 CIFs.	1502685.cif
36639	2012-03-01	../uploads/cif-deposit/cod/cif Adding structures of 1502685 via cif-deposit CGI script.	1502685.cif