Crystallography Open Database

Information card for entry 8000145

Preview

Coordinates	8000145.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C27 H27 N O3
Calculated formula	C27 H27 N O3
SMILES	Oc1ccc(cc1)C1(CCCCC1)c1ccc(cc1)O.O=n1cccc2ccccc12
Title of publication	Complexation of Some Phenol Hosts with Quinoline N-Oxide and the Structural Studies of Their Complexes by X-ray Crystallography
Authors of publication	Hatano, Bunpei; Aikawa, Akiko; Katagiri, Hiroshi; Tagaya, Hideyuki; Takahashi, Hiroki
Journal of publication	Chemistry Letters
Year of publication	2007
Journal volume	36
Journal issue	10
Pages of publication	1272
a	10.027 ± 0.002 Å
b	18.751 ± 0.004 Å
c	13.911 ± 0.002 Å
α	90°
β	124.174 ± 0.01°
γ	90°
Cell volume	2163.9 ± 0.7 Å³
Cell temperature	108 K
Ambient diffraction temperature	108 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	0.1948
Residual factor for significantly intense reflections	0.1351
Weighted residual factors for significantly intense reflections	0.3129
Weighted residual factors for all reflections included in the refinement	0.3485
Goodness-of-fit parameter for all reflections included in the refinement	0.997
Diffraction radiation wavelength	0.71075 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.	8000145.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.	8000145.cif
94292	2014-01-22	cif/ Adding structures of 8000145 via cif-deposit CGI script.	8000145.cif