Crystallography Open Database

Information card for entry 8102391

Preview

Coordinates	8102391.cif

Structure parameters

Formula	C40 H36 O2
Calculated formula	C40 H36 O2
SMILES	O(C(c1ccccc1)(c1ccccc1)c1ccccc1)C.O(C(c1ccccc1)(c1ccccc1)c1ccccc1)C
Title of publication	Crystal structure of methoxytriphenylmethane, C20H18O
Authors of publication	Min Zhang; Xian-You Yuan; Xing-Ming Liu
Journal of publication	Zeitschrift für Kristallographie - New Crystal Structures
Year of publication	2009
Journal volume	224
Journal issue	1
Pages of publication	87
a	8.9588 ± 0.0012 Å
b	12.3065 ± 0.0016 Å
c	15.0594 ± 0.0019 Å
α	71.524 ± 0.002°
β	87.36 ± 0.002°
γ	76.712 ± 0.002°
Cell volume	1531.9 ± 0.3 Å³
Cell temperature	298 ± 2 K
Ambient diffraction temperature	298 ± 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	0.063
Residual factor for significantly intense reflections	0.0453
Weighted residual factors for significantly intense reflections	0.1242
Weighted residual factors for all reflections included in the refinement	0.1401
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
211175 (current)	2018-09-26	cif/ Removing _chemical_name_systematic and _chemical_name_common data items with placeholder values from 513 entries in range 8.	8102391.cif
176728	2016-02-18	cif/ (antanas@echidna.ibt.lt) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in range 8.	8102391.cif
35911	2012-02-28	cif/ Reorganising ranges 1, 3, 5, 6 and 8 into a prefix-directory tree.	8102391.cif
13130	2011-03-06	../uploads/cif-deposit/cod/cif Adding structures of 8102391 via cif-deposit CGI script.	8102391.cif