Crystallography Open Database

Information card for entry 4035815

Preview

Coordinates	4035815.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C62 H80 N8 O8 S2
Calculated formula	C62 H80 N8 O8 S2
SMILES	n1c2cccc1C[NH+](Cc1ccccc1)[C@@H]1CCCC[C@H]1N(Cc1ccccc1)Cc1nc(ccc1)C[NH+](Cc1ccccc1)[C@@H]1CCCC[C@H]1N(Cc1ccccc1)C2.S(=O)(=O)([O-])OCC.S(=O)(=O)([O-])OCC.N#CC.N#CC
Title of publication	Chiral Cryptates Derived from a Hexaazamacrocycle.
Authors of publication	Gerus, Aleksandra; Ślepokura, Katarzyna; Panek, Jarosław; Turek, Aleksandra; Lisowski, Jerzy
Journal of publication	The Journal of organic chemistry
Year of publication	2018
Journal volume	83
Journal issue	12
Pages of publication	6748 - 6753
a	16.703 ± 0.003 Å
b	18.692 ± 0.004 Å
c	18.76 ± 0.004 Å
α	90°
β	90°
γ	90°
Cell volume	5857 ± 2 Å³
Cell temperature	100 ± 2 K
Ambient diffraction temperature	100 ± 2 K
Number of distinct elements	5
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	0.0909
Residual factor for significantly intense reflections	0.0605
Weighted residual factors for significantly intense reflections	0.1326
Weighted residual factors for all reflections included in the refinement	0.1417
Goodness-of-fit parameter for all reflections included in the refinement	0.941
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
227239 (current)	2019-11-11	cif/ Adding structures of 4035810, 4035811, 4035812, 4035813, 4035814, 4035815 via cif-deposit CGI script.	4035815.cif