Crystallography Open Database

Information card for entry 1554858

Preview

Coordinates	1554858.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C60 H85 I3 N10 O12
Calculated formula	C60 H85 I3 N10 O12
SMILES	[I-].[I-].[I-].C1c2c(c3c(c(c2C)CNC(=O)COc2ccc(C[NH2+]CCN(CC[NH2+]Cc4ccc(cc4)OCC(=O)NC3)CC[NH2+]Cc3ccc(cc3)OCC(=O)N1)cc2)C)C.c1c(cc(C(=O)NCCC)cn1=O)C(=O)NCCC.OC.O.OC
Title of publication	[2]Pseudorotaxane composed of heteroditopic macrobicycle and pyridine N-oxide based axle: recognition site dependent axle orientation.
Authors of publication	Saha, Subrata; Santra, Saikat; Ghosh, Pradyut
Journal of publication	Organic letters
Year of publication	2015
Journal volume	17
Journal issue	8
Pages of publication	1854 - 1857
a	14.2686 ± 0.0006 Å
b	14.6629 ± 0.0006 Å
c	17.0163 ± 0.0007 Å
α	80.443 ± 0.001°
β	70.781 ± 0.001°
γ	82.037 ± 0.001°
Cell volume	3301.6 ± 0.2 Å³
Cell temperature	150 ± 2 K
Ambient diffraction temperature	150 ± 2 K
Number of distinct elements	5
Space group number	2
Hermann-Mauguin space group symbol	P -1
Hall space group symbol	-P 1
Residual factor for all reflections	0.0348
Residual factor for significantly intense reflections	0.0311
Weighted residual factors for significantly intense reflections	0.0924
Weighted residual factors for all reflections included in the refinement	0.1039
Goodness-of-fit parameter for all reflections included in the refinement	1.037
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
238155 (current)	2019-11-24	cif/ Adding structures of 1554858 via cif-deposit CGI script.	1554858.cif