Crystallography Open Database

Information card for entry 4033044

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Structure parameters

Formula	C65 H41 N5
Calculated formula	C65 H41 N5
SMILES	n1ccccc1c1nc(cc(c1)C12c3ccccc3C(c3ccccc13)c1c2cccc1)c1nc(ccc1)c1nc(cc(c1)C12c3ccccc3C(c3ccccc13)c1c2cccc1)c1ncccc1
Title of publication	Molecular Spur Gears Based on a Switchable Quinquepyridine Foldamer Acting as a Stator.
Authors of publication	Huang, Fu; Wang, Guangxia; Ma, Lishuang; Wang, Ying; Chen, Xuebo; Che, Yanke; Jiang, Hua
Journal of publication	The Journal of organic chemistry
Year of publication	2017
Journal volume	82
Journal issue	23
Pages of publication	12106 - 12111
a	18.263 ± 0.003 Å
b	18.263 ± 0.003 Å
c	61.044 ± 0.009 Å
α	90°
β	90°
γ	90°
Cell volume	20360 ± 6 Å³
Cell temperature	173.15 K
Ambient diffraction temperature	173.15 K
Number of distinct elements	3
Space group number	88
Hermann-Mauguin space group symbol	I 41/a
Hall space group symbol	-I 4ad
Residual factor for all reflections	0.1372
Residual factor for significantly intense reflections	0.1042
Weighted residual factors for significantly intense reflections	0.2564
Weighted residual factors for all reflections included in the refinement	0.2727
Goodness-of-fit parameter for all reflections included in the refinement	1.449
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
301828 (current)	2025-08-20	Add cross-references to PubChem compounds in COD range 4/03/ Each referenced PubChem compound corresponds to the full crystal structure.	4033044.cif
204835	2018-01-06	cif/ Updating files of 4033044 Original log message: Adding full bibliography for 4033044.cif.	4033044.cif
202574	2017-11-04	cif/ Adding structures of 4033044 via cif-deposit CGI script.	4033044.cif