Crystallography Open Database

Information card for entry 1571636

Preview

Coordinates	1571636.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C15 H14 O3
Calculated formula	C15 H14 O3
SMILES	O(c1ccc(cc1)C(=O)c1ccc(OC)cc1)C
Title of publication	Surface coating induced room-temperature phosphorescence in flexible organic single crystals.
Authors of publication	Samadder, Prodipta; Naim, Khalid; Sahoo, Subash Chandra; Neelakandan, Prakash P.
Journal of publication	Chemical science
Year of publication	2024
Journal volume	15
Journal issue	24
Pages of publication	9258 - 9265
a	9.5504 ± 0.0004 Å
b	9.6216 ± 0.0004 Å
c	14.9202 ± 0.0005 Å
α	76.429 ± 0.003°
β	78.195 ± 0.003°
γ	70.242 ± 0.004°
Cell volume	1242.47 ± 0.09 Å³
Cell temperature	293 ± 2 K
Ambient diffraction temperature	293 ± 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	0.0785
Residual factor for significantly intense reflections	0.0487
Weighted residual factors for significantly intense reflections	0.1127
Weighted residual factors for all reflections included in the refinement	0.1303
Goodness-of-fit parameter for all reflections included in the refinement	1.037
Diffraction radiation probe	x-ray
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
299663 (current)	2025-05-14	cif/1: Fixing some Z values and formulae	1571636.cif
292850	2024-07-05	cif/ Updating files of 1571636 Original log message: Adding full bibliography for 1571636.cif.	1571636.cif
291879	2024-05-17	cif/ Adding structures of 1571636 via cif-deposit CGI script.	1571636.cif