Crystallography Open Database

Information card for entry 7216107

Preview

Coordinates	7216107.cif
Original paper (by DOI)	HTML

Structure parameters

Common name	9-(3-methoxyphenyl)-9H-xanthen-9-ol aniline clathrate
Chemical name	9-(3-methoxyphenyl)-9H-xanthen-9-ol aniline clathrate
Formula	C26 H23 N O3
Calculated formula	C26 H23 N O3
SMILES	OC1(c2c(Oc3c1cccc3)cccc2)c1cc(OC)ccc1.Nc1ccccc1
Title of publication	Inclusion compounds of isomeric xanthenol hosts with aniline
Authors of publication	Jacobs, Ayesha; Nassimbeni, Luigi R.; Taljaard, Jana H.
Journal of publication	CrystEngComm
Year of publication	2005
Journal volume	7
Journal issue	120
Pages of publication	731
a	13.501 ± 0.003 Å
b	8.8328 ± 0.0018 Å
c	17.207 ± 0.003 Å
α	90°
β	99.32 ± 0.03°
γ	90°
Cell volume	2024.9 ± 0.7 Å³
Cell temperature	113 ± 2 K
Ambient diffraction temperature	113 ± 2 K
Number of distinct elements	4
Space group number	14
Hermann-Mauguin space group symbol	P 1 21/c 1
Hall space group symbol	-P 2ybc
Residual factor for all reflections	0.0485
Residual factor for significantly intense reflections	0.0368
Weighted residual factors for significantly intense reflections	0.0908
Weighted residual factors for all reflections included in the refinement	0.0976
Goodness-of-fit parameter for all reflections included in the refinement	1.039
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.	7216107.cif
114346	2014-05-23	cif/ Adding structures of 7216106, 7216107 via cif-deposit CGI script.	7216107.cif