Crystallography Open Database

Information card for entry 1514122

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Structure parameters

Formula	C48 H38 N6 O5
Calculated formula	C48 H38 N6 O5
SMILES	O=N(=O)c1ccc(c2nc3n(c2c2ccc(N(=O)=O)cc2)C2(N=C(C(=N2)c2ccccc2)c2ccccc2)c2c4ccc(c2)CCc2cc3c(CC4)cc2)cc1.OCC
Title of publication	Electrochemistry of photochromic [2.2]paracyclophane-bridged imidazole dimers: rational understanding of the electronic structures.
Authors of publication	Nakano, Emi; Mutoh, Katsuya; Kobayashi, Yoichi; Abe, Jiro
Journal of publication	The journal of physical chemistry. A
Year of publication	2014
Journal volume	118
Journal issue	12
Pages of publication	2288 - 2297
a	18.444 ± 0.005 Å
b	15.948 ± 0.004 Å
c	25.573 ± 0.006 Å
α	90°
β	90°
γ	90°
Cell volume	7522 ± 3 Å³
Cell temperature	90 K
Ambient diffraction temperature	90 K
Number of distinct elements	4
Space group number	61
Hermann-Mauguin space group symbol	P b c a
Hall space group symbol	-P 2ac 2ab
Residual factor for all reflections	0.1114
Residual factor for significantly intense reflections	0.0619
Weighted residual factors for significantly intense reflections	0.1351
Weighted residual factors for all reflections included in the refinement	0.1579
Goodness-of-fit parameter for all reflections included in the refinement	0.967
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
301776 (current)	2025-08-18	Add cross-references to PubChem compounds in COD range 1/51 Each referenced PubChem compound corresponds to the full crystal structure.	1514122.cif
176729	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.	1514122.cif
108233	2014-03-29	cif/ Adding structures of 1514122 via cif-deposit CGI script.	1514122.cif