Crystallography Open Database

Information card for entry 1557342

Preview

Coordinates	1557342.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C22 H14 O
Calculated formula	C22 H14 O
SMILES	O=C1c2cc3ccccc3cc2Cc2cc3ccccc3cc12
Title of publication	Single-photon upconversion in 6-pentaceneone crystal from bulk to ultrathin flakes.
Authors of publication	Huang, Yue-E; Wang, Xing-Zhi; Hu, Peng; Qi, Xing-Hui; Huang, Xiao-Ying; Kloc, Christian; Wu, Xiaohui; Du, Ke-Zhao
Journal of publication	Nanoscale
Year of publication	2020
Journal volume	12
Journal issue	11
Pages of publication	6227 - 6232
a	6.5602 ± 0.0004 Å
b	14.7939 ± 0.0009 Å
c	14.8216 ± 0.0009 Å
α	90°
β	91.727 ± 0.005°
γ	90°
Cell volume	1437.8 ± 0.15 Å³
Cell temperature	293 ± 2 K
Ambient diffraction temperature	293 ± 2 K
Number of distinct elements	3
Space group number	4
Hermann-Mauguin space group symbol	P 1 21 1
Hall space group symbol	P 2yb
Residual factor for all reflections	0.1125
Residual factor for significantly intense reflections	0.0588
Weighted residual factors for significantly intense reflections	0.1493
Weighted residual factors for all reflections included in the refinement	0.1827
Goodness-of-fit parameter for all reflections included in the refinement	1.034
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
250330 (current)	2020-04-05	cif/ Updating files of 1557342 Original log message: Adding full bibliography for 1557342.cif.	1557342.cif
248310	2020-02-20	cif/ Adding structures of 1557342 via cif-deposit CGI script.	1557342.cif