Crystallography Open Database

Information card for entry 4134113

Preview

Structure parameters

Formula	C73 H58 Cl2
Calculated formula	C73 H58 Cl2
Title of publication	Synthesis of Highly Twisted, Nonplanar Aromatic Macrocycles Enabled by Axially Chiral 4,5-Diphenylphenanthrene Building Block.
Authors of publication	Li, Yuanming; Yagi, Akiko; Itami, Kenichiro
Journal of publication	Journal of the American Chemical Society
Year of publication	2020
a	12.1203 ± 0.0004 Å
b	20.8051 ± 0.0008 Å
c	21.0967 ± 0.0007 Å
α	90°
β	90°
γ	90°
Cell volume	5319.8 ± 0.3 Å³
Cell temperature	123 ± 2 K
Ambient diffraction temperature	123 ± 2 K
Number of distinct elements	3
Space group number	19
Hermann-Mauguin space group symbol	P 21 21 21
Hall space group symbol	P 2ac 2ab
Residual factor for all reflections	0.0821
Residual factor for significantly intense reflections	0.0727
Weighted residual factors for significantly intense reflections	0.1937
Weighted residual factors for all reflections included in the refinement	0.1991
Goodness-of-fit parameter for all reflections included in the refinement	1.036
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
301835 (current)	2025-08-20	Add cross-references to PubChem compounds in COD range 4/13/ Each referenced PubChem compound corresponds to the full crystal structure.	4134113.cif
247491	2020-02-04	cif/ Adding structures of 4134113 via cif-deposit CGI script.	4134113.cif