Crystallography Open Database

Information card for entry 1558177

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Structure parameters

Formula	C96 H74 Cl6
Calculated formula	C96 H74 Cl6
Title of publication	Synthesis of Cycloiptycenes from Carbon Nanobelt
Authors of publication	Shudo, Hiroki; Kuwayama, Motonobu; Segawa, Yasutomo; Itami, Kenichiro
Journal of publication	Chemical Science
Year of publication	2020
a	13.9419 ± 0.0003 Å
b	18.9963 ± 0.0003 Å
c	14.6207 ± 0.0003 Å
α	90°
β	97.9869 ± 0.0019°
γ	90°
Cell volume	3834.65 ± 0.13 Å³
Cell temperature	123 ± 2 K
Ambient diffraction temperature	123.15 K
Number of distinct elements	3
Space group number	14
Hermann-Mauguin space group symbol	P 1 21/n 1
Hall space group symbol	-P 2yn
Residual factor for all reflections	0.0953
Residual factor for significantly intense reflections	0.0732
Weighted residual factors for significantly intense reflections	0.2204
Weighted residual factors for all reflections included in the refinement	0.239
Goodness-of-fit parameter for all reflections included in the refinement	1.066
Diffraction radiation probe	x-ray
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
301780 (current)	2025-08-19	Add cross-references to PubChem compounds in COD range 1/55 Each referenced PubChem compound corresponds to the full crystal structure.	1558177.cif
288248	2023-12-12	cif/ Removed the misspelt '_symmetry_space_group_name_h-m_alt' data name since the same space group information is already provided using proper data names.	1558177.cif
252658	2020-06-05	cif/ Adding structures of 1558177, 1558178, 1558179, 1558180 via cif-deposit CGI script.	1558177.cif