Crystallography Open Database

Information card for entry 4121620

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Structure parameters

Formula	C62 H77 N5 O9
Calculated formula	C62 H77 N5 O9
Title of publication	An efficient approach to mechanically planar chiral rotaxanes.
Authors of publication	Bordoli, Robert J.; Goldup, Stephen M.
Journal of publication	Journal of the American Chemical Society
Year of publication	2014
Journal volume	136
Journal issue	13
Pages of publication	4817 - 4820
a	10.4088 ± 0.0007 Å
b	16.205 ± 0.0011 Å
c	33.6784 ± 0.0019 Å
α	90°
β	90°
γ	90°
Cell volume	5680.7 ± 0.6 Å³
Cell temperature	100 ± 2 K
Ambient diffraction temperature	100 ± 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	0.0737
Residual factor for significantly intense reflections	0.0555
Weighted residual factors for significantly intense reflections	0.1294
Weighted residual factors for all reflections included in the refinement	0.1407
Goodness-of-fit parameter for all reflections included in the refinement	0.977
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
301834 (current)	2025-08-20	Add cross-references to PubChem compounds in COD range 4/12/ Each referenced PubChem compound corresponds to the full crystal structure.	4121620.cif
179018	2016-03-22	cif/4/12/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 4/12/16.	4121620.cif
109102	2014-04-08	cif/ Adding structures of 4121620 via cif-deposit CGI script.	4121620.cif