Crystallography Open Database

Information card for entry 8106771

Preview

Coordinates	8106771.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C36 H42 N8 O3
Calculated formula	C36 H40 N8 O3
Title of publication	The crystal structure of (4E,11E,31E,38E)-1,4,12,15,18,26,31,39-Octaaza-7,21,24-trihydroxy-penta-cyclo[13·13·13·16,10·120,24·133,37]tetratetraconta-4,6(44),7,9,11,18,20(43),21,23,25,31,33(42),34,36,38-pentadecaene, C36H42N8O3
Authors of publication	Zhang, Hui; Cao, Xin; Zhang, Bingguang; Liu, Yuhai
Journal of publication	Zeitschrift für Kristallographie - New Crystal Structures
Year of publication	2016
Journal volume	231
Journal issue	1
Pages of publication	13 - 15
a	30.732 ± 0.002 Å
b	30.732 ± 0.002 Å
c	18.6315 ± 0.0015 Å
α	90°
β	90°
γ	120°
Cell volume	15239.1 ± 1.9 Å³
Cell temperature	293 ± 2 K
Ambient diffraction temperature	293 ± 2 K
Number of distinct elements	4
Space group number	148
Hermann-Mauguin space group symbol	R -3 :H
Hall space group symbol	-R 3
Residual factor for all reflections	0.1102
Residual factor for significantly intense reflections	0.0447
Weighted residual factors for significantly intense reflections	0.1126
Weighted residual factors for all reflections included in the refinement	0.1315
Goodness-of-fit parameter for all reflections included in the refinement	0.815
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
280875 (current)	2023-02-13	cif/ Adding structures of 8106771 via cif-deposit CGI script.	8106771.cif