Crystallography Open Database

Information card for entry 7229890

Preview

Coordinates	7229890.cif
Original paper (by DOI)	HTML

Structure parameters

Chemical name	1-acetyl-3-(phenyl)-5-(1-pyrenyl) pyrazoline
Formula	C27 H20 N2 O
Calculated formula	C27 H20 N2 O
SMILES	N1(N=C(CC1c1c2ccc3c4c2c(ccc4ccc3)cc1)c1ccccc1)C(=O)C
Title of publication	Polymorphism and solvates of 1-acetyl-3-(phenyl)-5-(1-pyrenyl)pyrazoline: the structures, thermal and optical-physical properties
Authors of publication	Feng, Qi; Wang, Jiali; Ding, Shiyuan; Chen, Yang; Diao, Guowang; Zhu, Pingting
Journal of publication	CrystEngComm
Year of publication	2018
Journal volume	20
Journal issue	5
Pages of publication	661
a	9.3054 ± 0.0009 Å
b	28.633 ± 0.003 Å
c	15.6531 ± 0.0016 Å
α	90°
β	103.437 ± 0.003°
γ	90°
Cell volume	4056.5 ± 0.7 Å³
Cell temperature	296 ± 2 K
Ambient diffraction temperature	296 ± 2 K
Number of distinct elements	4
Space group number	14
Hermann-Mauguin space group symbol	P 1 21/c 1
Hall space group symbol	-P 2ybc
Residual factor for all reflections	0.1595
Residual factor for significantly intense reflections	0.0629
Weighted residual factors for significantly intense reflections	0.1346
Weighted residual factors for all reflections included in the refinement	0.1688
Goodness-of-fit parameter for all reflections included in the refinement	1.01
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
228959 (current)	2019-11-17	cif/ Updating files of 7229888, 7229889, 7229890 Original log message: Adding full bibliography for 7229888--7229890.cif.	7229890.cif
206958	2018-03-15	Fixing many Z values and formulae detected when treating files that initially displayed Z' < 1	7229890.cif
204897	2018-01-06	cif/ Adding structures of 7229888, 7229889, 7229890 via cif-deposit CGI script.	7229890.cif