Crystallography Open Database

Information card for entry 7224996

Preview

Coordinates	7224996.cif
Original paper (by DOI)	HTML

Structure parameters

Common name	pyrene-1,3-diylbis(phenylmethanone)
Chemical name	1,3 Dibenzoylpyrene
Formula	C30 H18 O2
Calculated formula	C30 H18 O2
SMILES	c1c(c2ccc3cccc4ccc(c1C(=O)c1ccccc1)c2c34)C(=O)c1ccccc1
Title of publication	Crystallization induced green-yellow-orange emitters based on benzoylpyrenes
Authors of publication	Rajagopal, Shinaj K.; Reddy, V. Sivaranjana; Hariharan, Mahesh
Journal of publication	CrystEngComm
Year of publication	2016
Journal volume	18
Journal issue	27
Pages of publication	5089
a	10.0326 ± 0.0003 Å
b	10.6238 ± 0.0003 Å
c	11.6287 ± 0.0004 Å
α	94.489 ± 0.001°
β	99.49 ± 0.002°
γ	117.263 ± 0.001°
Cell volume	1069.83 ± 0.06 Å³
Cell temperature	296 ± 2 K
Ambient diffraction temperature	296 ± 2 K
Number of distinct elements	3
Space group number	2
Hermann-Mauguin space group symbol	P -1
Hall space group symbol	-P 1
Residual factor for all reflections	0.0503
Residual factor for significantly intense reflections	0.0408
Weighted residual factors for significantly intense reflections	0.1147
Weighted residual factors for all reflections included in the refinement	0.1292
Goodness-of-fit parameter for all reflections included in the refinement	1.067
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
185229 (current)	2016-08-07	cif/ Updating files of 7224995, 7224996, 7224997, 7224998, 7224999, 7225000 Original log message: Adding full bibliography for 7224995--7225000.cif.	7224996.cif
182331	2016-04-28	cif/ Adding structures of 7224995, 7224996, 7224997, 7224998, 7224999, 7225000 via cif-deposit CGI script.	7224996.cif