Crystallography Open Database

Information card for entry 7241171

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Structure parameters

Formula	C42 H78 N6 O6
Calculated formula	C42 H78 N6 O6
Title of publication	Cyclic hexapeptoids with N-alkyl side chains: solid-state assembly and thermal behaviour
Authors of publication	Pierri, Giovanni; SCHETTINI, ROSARIA; Nuss, Juergen; Dinnebier, Robert E.; De Riccardis, Francesco; Izzo, Irene; Tedesco, Consiglia
Journal of publication	CrystEngComm
Year of publication	2020
a	11.3089 ± 0.0017 Å
b	15.195 ± 0.002 Å
c	26.307 ± 0.004 Å
α	90°
β	97.4256 ± 0.0018°
γ	90°
Cell volume	4482.7 ± 1.1 Å³
Cell temperature	100 ± 2 K
Ambient diffraction temperature	100.15 K
Number of distinct elements	4
Space group number	14
Hermann-Mauguin space group symbol	P 1 21/c 1
Hall space group symbol	-P 2ybc
Residual factor for all reflections	0.0759
Residual factor for significantly intense reflections	0.064
Weighted residual factors for significantly intense reflections	0.1736
Weighted residual factors for all reflections included in the refinement	0.1832
Goodness-of-fit parameter for all reflections included in the refinement	1.054
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
301870 (current)	2025-08-23	Add cross-references to PubChem compounds in COD range 7/24/ Each referenced PubChem compound corresponds to the full crystal structure.	7241171.cif
255814	2020-09-03	cif/ Adding structures of 7241171, 7241172, 7241173, 7241174, 7241175 via cif-deposit CGI script.	7241171.cif