Crystallography Open Database

Information card for entry 1513725

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Structure parameters

Formula	C110 H118 F48 N8 O14 P8
Calculated formula	C110 H118 F48 N8 O14 P8
Title of publication	Topological isomerism in a chiral handcuff catenane
Authors of publication	Hartlieb, Karel J.; Blackburn, Anthea K.; Schneebeli, Severin T.; Forgan, Ross S.; Sarjeant, Amy A.; Stern, Charlotte L.; Cao, Dennis; Stoddart, J. Fraser
Journal of publication	Chemical Science
Year of publication	2014
Journal volume	5
Journal issue	1
Pages of publication	90
a	20.0951 ± 0.0004 Å
b	31.3942 ± 0.0006 Å
c	24.2862 ± 0.0005 Å
α	90°
β	94.082 ± 0.001°
γ	90°
Cell volume	15282.6 ± 0.5 Å³
Cell temperature	100 ± 2 K
Ambient diffraction temperature	100 K
Number of distinct elements	6
Space group number	14
Hermann-Mauguin space group symbol	P 1 21/n 1
Hall space group symbol	-P 2yn
Residual factor for all reflections	0.1067
Residual factor for significantly intense reflections	0.0893
Weighted residual factors for significantly intense reflections	0.2511
Weighted residual factors for all reflections included in the refinement	0.262
Goodness-of-fit parameter for all reflections included in the refinement	1.075
Diffraction radiation wavelength	1.54184 Å
Diffraction radiation type	CuKα
Has coordinates	Yes
Has disorder	Yes
Has F_obs	No

Version history

Revision	Date	Message	Files
301776 (current)	2025-08-18	Add cross-references to PubChem compounds in COD range 1/51 Each referenced PubChem compound corresponds to the full crystal structure.	1513725.cif
176729	2016-02-18	cif/ (antanas@echidna.ibt.lt) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in range 1.	1513725.cif
105118	2014-03-11	cif/ Adding structures of 1513723, 1513724, 1513725 via cif-deposit CGI script.	1513725.cif