Crystallography Open Database

Information card for entry 7209752

7209751 << 7209752 >> 7209753

Preview

Coordinates	7209752.cif
Original paper (by DOI)	HTML

Structure parameters

Chemical name	1-(5-(pyren-1-yl)-3-(4-methoxyphenyl)-4,5-dihydropyrazol- 1-yl)ethanone-2-naphthol co-crystal
Formula	C38 H30 N2 O3
Calculated formula	C38 H30 N2 O3
SMILES	c12ccc3c4c1c(ccc4ccc3)ccc2[C@H]1N(N=C(C1)c1ccc(OC)cc1)C(=O)C.Oc1ccc2ccccc2c1
Title of publication	Tuning solid-state fluorescence of pyrene derivatives via a cocrystal strategy
Authors of publication	Feng, Qi; Wang, Mingliang; Dong, Baoli; Xu, Chunxiang; Zhao, Jing; Zhang, Hongjuan
Journal of publication	CrystEngComm
Year of publication	2013
Journal volume	15
Journal issue	18
Pages of publication	3623
a	10.133 ± 0.002 Å
b	8.776 ± 0.0018 Å
c	16.458 ± 0.003 Å
α	90°
β	92.6 ± 0.03°
γ	90°
Cell volume	1462.1 ± 0.5 Å³
Cell temperature	293 ± 2 K
Ambient diffraction temperature	293 ± 2 K
Number of distinct elements	4
Space group number	4
Hermann-Mauguin space group symbol	P 1 21 1
Hall space group symbol	P 2yb
Residual factor for all reflections	0.1318
Residual factor for significantly intense reflections	0.0651
Weighted residual factors for significantly intense reflections	0.1142
Weighted residual factors for all reflections included in the refinement	0.1343
Goodness-of-fit parameter for all reflections included in the refinement	1.002
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
180428 (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 7/20/97.	7209752.cif
86087	2013-05-09	cif/ Adding structures of 7209750, 7209751, 7209752 via cif-deposit CGI script.	7209752.cif