Crystallography Open Database

Information card for entry 4029287

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Structure parameters

Formula	C39 H39 N9
Calculated formula	C39 H39 N9
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	7.6467 ± 0.0015 Å
b	24.339 ± 0.007 Å
c	17.615 ± 0.003 Å
α	90°
β	94.85 ± 0.03°
γ	90°
Cell volume	3266.6 ± 1.3 Å³
Cell temperature	173 ± 2 K
Ambient diffraction temperature	173 ± 2 K
Number of distinct elements	3
Space group number	8
Hermann-Mauguin space group symbol	C 1 m 1
Hall space group symbol	C -2y
Residual factor for all reflections	0.0892
Residual factor for significantly intense reflections	0.084
Weighted residual factors for significantly intense reflections	0.2186
Weighted residual factors for all reflections included in the refinement	0.2235
Goodness-of-fit parameter for all reflections included in the refinement	1.124
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
301812 (current)	2025-08-19	Add cross-references to PubChem compounds in COD range 4/02/ Each referenced PubChem compound corresponds to the full crystal structure.	4029287.cif
178471	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.	4029287.cif
110531	2014-04-19	cif/ Updating files of 4029287 Original log message: Adding full bibliography for ./tmp-cod-update-bibliographies-12971/cifs/4029287.cif.	4029287.cif
109162	2014-04-09	cif/ Adding structures of 4029287 via cif-deposit CGI script.	4029287.cif