Crystallography Open Database

Information card for entry 4029281

Preview

Coordinates	4029281.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C69 H57 N15
Calculated formula	C69 H57 N15
Title of publication	Synthesis, Structure, and Fullerene-Complexing Property of Azacalix[6]aromatics.
Authors of publication	Fa, Shi-Xin; Wang, Li-Xia; Wang, De-Xian; Zhao, Liang; Wang, Mei-Xiang
Journal of publication	The Journal of organic chemistry
Year of publication	2014
Journal volume	79
Journal issue	8
Pages of publication	3559 - 3571
a	19.986 ± 0.004 Å
b	19.986 ± 0.004 Å
c	8.8105 ± 0.0018 Å
α	90°
β	90°
γ	120°
Cell volume	3047.8 ± 1.1 Å³
Cell temperature	173 ± 2 K
Ambient diffraction temperature	173 ± 2 K
Number of distinct elements	3
Space group number	173
Hermann-Mauguin space group symbol	P 63
Hall space group symbol	P 6c
Residual factor for all reflections	0.1435
Residual factor for significantly intense reflections	0.1284
Weighted residual factors for significantly intense reflections	0.3281
Weighted residual factors for all reflections included in the refinement	0.3369
Goodness-of-fit parameter for all reflections included in the refinement	2.032
Diffraction radiation wavelength	0.71073 Å
Diffraction radiation type	MoKα
Has coordinates	Yes
Has disorder	Yes
Has F_obs	No

Version history

Revision	Date	Message	Files
178471 (current)	2016-03-21	cif/4/02/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 4/02/92.	4029281.cif
110525	2014-04-19	cif/ Updating files of 4029281 Original log message: Adding full bibliography for ./tmp-cod-update-bibliographies-12971/cifs/4029281.cif.	4029281.cif
109156	2014-04-09	cif/ Adding structures of 4029281 via cif-deposit CGI script.	4029281.cif