Crystallography Open Database

Information card for entry 4508209

Preview

Coordinates	4508209.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C29 H24 N2 O3
Calculated formula	C29 H24 N2 O3
SMILES	N1(N=C(CC1c1c2ccc3c4c2c(ccc4ccc3)cc1)c1ccccc1)C(=O)C.O=C(O)C
Title of publication	Regulation of Arrangements of Pyrene Fluorophores via Solvates and Cocrystals for Fluorescence Modulation
Authors of publication	Feng, Qi; Wang, Mingliang; Dong, Baoli; He, Jing; Xu, Chunxiang
Journal of publication	Crystal Growth & Design
Year of publication	2013
Journal volume	13
Journal issue	10
Pages of publication	4418
a	18.567 ± 0.004 Å
b	21.868 ± 0.004 Å
c	5.642 ± 0.0011 Å
α	90°
β	90°
γ	90°
Cell volume	2290.8 ± 0.8 Å³
Cell temperature	293 ± 2 K
Ambient diffraction temperature	293 ± 2 K
Number of distinct elements	4
Space group number	33
Hermann-Mauguin space group symbol	P n a 21
Hall space group symbol	P 2c -2n
Residual factor for all reflections	0.1835
Residual factor for significantly intense reflections	0.053
Weighted residual factors for significantly intense reflections	0.0562
Weighted residual factors for all reflections included in the refinement	0.0885
Goodness-of-fit parameter for all reflections included in the refinement	0.831
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
179618 (current)	2016-03-24	cif/4/50/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 4/50/82.	4508209.cif
88941	2013-10-09	cif/ Adding structures of 4508209 via cif-deposit CGI script.	4508209.cif