Crystallography Open Database

Information card for entry 1515310

Preview

Coordinates	1515310.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C28 H32 N2 O2
Calculated formula	C28 H32 N2 O2
SMILES	O=C(N(C(=O)c1cc2cc3c(cccc3)cc2cc1)C1CCCCC1)NC1CCCCC1
Title of publication	Studies of the solvatochromic emission properties of N-aroylurea derivatives I: Influence of the substitution pattern.
Authors of publication	Bergen, Anna; Bohne, Cornelia; Fuentealba, Denis; Ihmels, Heiko; Pace, Tamara C. S.; Waidelich, Michael; Yihwa, Chang; Willem Bats, Jan
Journal of publication	Photochemical & photobiological sciences : Official journal of the European Photochemistry Association and the European Society for Photobiology
Year of publication	2012
Journal volume	11
Journal issue	4
Pages of publication	752 - 767
a	10.6241 ± 0.0008 Å
b	9.6218 ± 0.0007 Å
c	22.951 ± 0.0016 Å
α	90°
β	93.646 ± 0.002°
γ	90°
Cell volume	2341.4 ± 0.3 Å³
Cell temperature	171 ± 2 K
Ambient diffraction temperature	171 ± 2 K
Number of distinct elements	4
Space group number	14
Hermann-Mauguin space group symbol	P 1 21/n 1
Hall space group symbol	-P 2yn
Residual factor for all reflections	0.237
Residual factor for significantly intense reflections	0.1095
Weighted residual factors for significantly intense reflections	0.1316
Weighted residual factors for all reflections included in the refinement	0.1627
Goodness-of-fit parameter for all reflections included in the refinement	1.116
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.	1515310.cif
111121	2014-04-20	cif/ Adding structures of 1515310 via cif-deposit CGI script.	1515310.cif