Crystallography Open Database

Information card for entry 7216152

Preview

Coordinates	7216152.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C17 H18 O
Calculated formula	C17 H18 O
SMILES	O=C(c1ccccc1)c1ccccc1C(C)(C)C
Title of publication	Structural transformations in crystals induced by radiation and pressure. Part 1. How pressure influences the intramolecular photochemical reactions in crystals
Authors of publication	Bąkowicz, Julia; Turowska-Tyrk, Ilona
Journal of publication	CrystEngComm
Year of publication	2014
a	13.4655 ± 0.001 Å
b	12.5668 ± 0.0009 Å
c	15.7267 ± 0.001 Å
α	90°
β	90°
γ	90°
Cell volume	2661.2 ± 0.3 Å³
Cell temperature	299 ± 2 K
Ambient diffraction temperature	299 ± 2 K
Cell measurement pressure	550000 kPa
Ambient diffracton pressure	550000 kPa
Number of distinct elements	3
Space group number	61
Hermann-Mauguin space group symbol	P b c a
Hall space group symbol	-P 2ac 2ab
Residual factor for all reflections	0.1237
Residual factor for significantly intense reflections	0.0573
Weighted residual factors for significantly intense reflections	0.1189
Weighted residual factors for all reflections included in the refinement	0.1521
Goodness-of-fit parameter for all reflections included in the refinement	1.031
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
180492 (current)	2016-03-26	cif/7/21/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 7/21/61.	7216152.cif
114433	2014-05-24	cif/ Adding structures of 7216149, 7216150, 7216151, 7216152, 7216153, 7216154, 7216155, 7216156, 7216157, 7216158, 7216159, 7216160, 7216161, 7216162, 7216163, 7216164 via cif-deposit CGI script.	7216152.cif