Crystallography Open Database

Information card for entry 7207685

7207684 << 7207685 >> 7207686

Preview

Coordinates	7207685.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C56 H42 N4 O4
Calculated formula	C56 H42 N4 O4
SMILES	c1c2c3c4c(c5ccc(C6=N[C@](C(=N6)c6ccccc6)(c6ccccc6)OO[C@]6(c7ccccc7)C(=NC(=N6)c(cc2)c1)c1ccccc1)cc5)cccc4ccc3.CC(=O)OCC.c1c2c3c4c(c5ccc(C6=N[C@@](C(=N6)c6ccccc6)(c6ccccc6)OO[C@@]6(c7ccccc7)C(=NC(=N6)c(cc2)c1)c1ccccc1)cc5)cccc4ccc3.CC(=O)OCC
Title of publication	A peroxide-bridged imidazole dimer formed from a photochromic naphthalene-bridged imidazole dimer.
Authors of publication	Hatano, Sayaka; Abe, Jiro
Journal of publication	Physical chemistry chemical physics : PCCP
Year of publication	2012
Journal volume	14
Journal issue	16
Pages of publication	5855 - 5860
a	10.544 ± 0.003 Å
b	15.291 ± 0.004 Å
c	15.387 ± 0.004 Å
α	64.648 ± 0.003°
β	74.579 ± 0.003°
γ	83.447 ± 0.003°
Cell volume	2161.2 ± 1 Å³
Cell temperature	90 K
Ambient diffraction temperature	90 K
Number of distinct elements	4
Space group number	2
Hermann-Mauguin space group symbol	P -1
Hall space group symbol	-P 1
Residual factor for all reflections	0.0612
Residual factor for significantly intense reflections	0.0438
Weighted residual factors for significantly intense reflections	0.1035
Weighted residual factors for all reflections included in the refinement	0.1124
Goodness-of-fit parameter for all reflections included in the refinement	1.024
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
180407 (current)	2016-03-26	cif/7/20/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 7/20/76.	7207685.cif
120112	2014-07-12	Adding DOIs to range 7 structures.	7207685.cif
52067	2012-04-07	../uploads/cif-deposit/cod/cif Adding structures of 7207685, 7207686 via cif-deposit CGI script.	7207685.cif