Crystallography Open Database

Information card for entry 1501705

Preview

Coordinates	1501705.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C50 H42 N4 O4
Calculated formula	C50 H42 N4 O4
SMILES	c1(cc(ccc1OC)C1=NC2(c3cc4ccc3CCc3c(c5nc(c(c6ccccc6)n25)c2ccccc2)cc(cc3)CC4)N=C1c1cc(c(cc1)OC)OC)OC
Title of publication	Comprehensive understanding of structure- photosensitivity relationships of photochromic [2.2]paracyclophane-bridged imidazole dimers.
Authors of publication	Mutoh, Katsuya; Abe, Jiro
Journal of publication	The journal of physical chemistry. A
Year of publication	2011
Journal volume	115
Journal issue	18
Pages of publication	4650 - 4656
a	14.214 ± 0.004 Å
b	20.356 ± 0.005 Å
c	13.807 ± 0.004 Å
α	90°
β	106.48 ± 0.003°
γ	90°
Cell volume	3830.8 ± 1.8 Å³
Cell temperature	90 K
Ambient diffraction temperature	90 K
Number of distinct elements	4
Space group number	14
Hermann-Mauguin space group symbol	P 1 21/c 1
Hall space group symbol	-P 2ybc
Residual factor for all reflections	0.0495
Residual factor for significantly intense reflections	0.0348
Weighted residual factors for significantly intense reflections	0.0808
Weighted residual factors for all reflections included in the refinement	0.0886
Goodness-of-fit parameter for all reflections included in the refinement	1.01
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
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.	1501705.cif
91932	2013-12-28	cif/ (saulius@koala.ibt.lt) Adding DOIs that could be assigned unambiguously to the range 1 CIFs.	1501705.cif
35911	2012-02-28	cif/ Reorganising ranges 1, 3, 5, 6 and 8 into a prefix-directory tree.	1501705.cif
35054	2012-02-26	../uploads/cif-deposit/cod/cif Adding structures of 1501705 via cif-deposit CGI script.	1501705.cif