Crystallography Open Database

Information card for entry 7209750

7209749 << 7209750 >> 7209751

Preview

Coordinates	7209750.cif
Original paper (by DOI)	HTML

Structure parameters

Chemical name	1-(5-(pyren-1-yl)-3-(4-methoxyphenyl)-4,5-dihydropyrazol-1-yl)ethanone-phenol co-crystal
Formula	C34 H28 N2 O3
Calculated formula	C34 H28 N2 O3
SMILES	O=C(N1N=C(CC1c1c2ccc3c4c2c(ccc4ccc3)cc1)c1ccc(OC)cc1)C.Oc1ccccc1
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	8.974 ± 0.0018 Å
b	9.951 ± 0.002 Å
c	29.751 ± 0.006 Å
α	90°
β	90.34 ± 0.03°
γ	90°
Cell volume	2656.7 ± 0.9 Å³
Cell temperature	293 ± 2 K
Ambient diffraction temperature	293 ± 2 K
Number of distinct elements	4
Space group number	7
Hermann-Mauguin space group symbol	P 1 c 1
Hall space group symbol	P -2yc
Residual factor for all reflections	0.1614
Residual factor for significantly intense reflections	0.0788
Weighted residual factors for significantly intense reflections	0.1346
Weighted residual factors for all reflections included in the refinement	0.1651
Goodness-of-fit parameter for all reflections included in the refinement	1
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.	7209750.cif
86087	2013-05-09	cif/ Adding structures of 7209750, 7209751, 7209752 via cif-deposit CGI script.	7209750.cif