Crystallography Open Database

Information card for entry 7224944

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Structure parameters

Formula	C42 H66 N10 O10
Calculated formula	C42 H66 N10 O10
SMILES	N(C(=O)OC(C)(C)C)[C@H](C(=O)NC(C(=O)NC(C(=O)NC(C(=O)NC(C(=O)NC(C(=O)N[C@H](C(=O)NC)Cc1ccncc1)(C)C)(C)C)(C)C)(C)C)(C)C)Cc1ccncc1.O
Title of publication	Metal-driven assembly of peptidic foldamers: formation of molecular tapes
Authors of publication	Solà, Jordi; Bolte, Michael; Alfonso, Ignacio
Journal of publication	CrystEngComm
Year of publication	2016
Journal volume	18
Journal issue	21
Pages of publication	3793
a	16.4496 ± 0.0006 Å
b	16.5567 ± 0.0007 Å
c	17.7879 ± 0.0007 Å
α	90°
β	90°
γ	90°
Cell volume	4844.6 ± 0.3 Å³
Cell temperature	173 ± 2 K
Ambient diffraction temperature	173 ± 2 K
Number of distinct elements	4
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	0.0562
Residual factor for significantly intense reflections	0.0469
Weighted residual factors for significantly intense reflections	0.1045
Weighted residual factors for all reflections included in the refinement	0.1085
Goodness-of-fit parameter for all reflections included in the refinement	1.052
Diffraction radiation wavelength	0.71073 Å
Diffraction radiation type	MoKα
Has coordinates	Yes
Has disorder	No
Has F_obs	No

Version history

Revision	Date	Message	Files
301865 (current)	2025-08-22	Add cross-references to PubChem compounds in COD range 7/22/ Each referenced PubChem compound corresponds to the full crystal structure.	7224944.cif
211177	2018-09-26	cif/7/ Removing the _chemical_name_systematic data item from entries 7042162, 7042163, 7224944, 7227486 since the values consisted only of semicolons.	7224944.cif
185247	2016-08-07	cif/ Updating files of 7224944, 7224945 Original log message: Adding full bibliography for 7224944--7224945.cif.	7224944.cif
182198	2016-04-19	cif/ Adding structures of 7224944, 7224945 via cif-deposit CGI script.	7224944.cif