Crystallography Open Database

Information card for entry 1546946

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Structure parameters

Formula	C45 H68 N10 O5 S
Calculated formula	C45 H68 N10 O5 S
SMILES	S(CCNC(=O)N[C@H](CNC(=O)N[C@H](CNC(=O)N[C@H](CNC(=O)N[C@H](CNC(=O)NC)CC(C)C)C)C)CC(C)C)C(c1ccccc1)(c1ccccc1)c1ccccc1
Title of publication	α-Helicomimetic foldamers as electron transfer mediators
Authors of publication	Pulka-Ziach, Karolina; Sęk, Sławomir
Journal of publication	Nanoscale
Year of publication	2017
a	13.8373 ± 0.0006 Å
b	35.4652 ± 0.0015 Å
c	9.5082 ± 0.0004 Å
α	90°
β	90°
γ	90°
Cell volume	4666.1 ± 0.3 Å³
Cell temperature	100 ± 2 K
Ambient diffraction temperature	100 ± 2 K
Number of distinct elements	5
Space group number	18
Hermann-Mauguin space group symbol	P 21 21 2
Hall space group symbol	P 2 2ab
Residual factor for all reflections	0.0802
Residual factor for significantly intense reflections	0.0768
Weighted residual factors for significantly intense reflections	0.1738
Weighted residual factors for all reflections included in the refinement	0.1756
Goodness-of-fit parameter for all reflections included in the refinement	1.246
Diffraction radiation wavelength	1.54178 Å
Diffraction radiation type	CuKα
Has coordinates	Yes
Has disorder	Yes
Has F_obs	No

Version history

Revision	Date	Message	Files
301779 (current)	2025-08-18	Add cross-references to PubChem compounds in COD range 1/54 Each referenced PubChem compound corresponds to the full crystal structure.	1546946.cif
200197	2017-09-06	cif/ Adding structures of 1546946 via cif-deposit CGI script.	1546946.cif