Crystallography Open Database

Information card for entry 7230907

Preview

Coordinates	7230907.cif
Original paper (by DOI)	HTML

Structure parameters

Common name	monobenzoylpyrene
Chemical name	phenyl(pyren-1-yl)methanone
Formula	C23 H14 O
Calculated formula	C23 H14 O
Title of publication	Extending the scope of the carbonyl facilitated triplet excited state towards visible light excitation.
Authors of publication	Rajagopal, Shinaj K.; K, Nagaraj; Deb, Somadrita; Bhat, Vinayak; Sasikumar, Devika; Sebastian, Ebin; Hariharan, Mahesh
Journal of publication	Physical chemistry chemical physics : PCCP
Year of publication	2018
Journal volume	20
Journal issue	28
Pages of publication	19120 - 19128
a	8.0024 ± 0.0002 Å
b	9.6519 ± 0.0003 Å
c	10.0837 ± 0.0003 Å
α	102.814 ± 0.001°
β	96.576 ± 0.001°
γ	91.473 ± 0.001°
Cell volume	753.4 ± 0.04 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	0.0511
Residual factor for significantly intense reflections	0.0377
Weighted residual factors for significantly intense reflections	0.1208
Weighted residual factors for all reflections included in the refinement	0.1458
Goodness-of-fit parameter for all reflections included in the refinement	1.151
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
230899 (current)	2019-11-17	cif/ Updating files of 7230907, 7230908, 7230909, 7230910, 7230911, 7230912 Original log message: Adding full bibliography for 7230907--7230912.cif.	7230907.cif
208481	2018-06-18	cif/ Adding structures of 7230907, 7230908, 7230909, 7230910, 7230911, 7230912 via cif-deposit CGI script.	7230907.cif