Crystallography Open Database

Information card for entry 4028768

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Structure parameters

Formula	C44 H68 F12 N2 O16 P2
Calculated formula	C44 H68 F12 N2 O16 P2
SMILES	O(C)c1cc(OC)cc(c1)C[NH2+]Cc1cc2OCCOCCOCCOc3cc(cc(OCCOCCOCCOc(c2)c1)c3)C[NH2+]Cc1cc(OC)cc(OC)c1.[P](F)(F)(F)(F)(F)[F-].[P](F)(F)(F)(F)(F)[F-].O.O.O.O
Title of publication	Construction of Hetero[n]rotaxanes by Use of Polyfunctional Rotaxane Frameworks
Authors of publication	Ziyong Li; Guoxing Liu; Wen Xue; Di Wu; Ying-Wei Yang; Jishan Wu; Sheng Hua Liu; Juyoung Yoon; Jun Yin
Journal of publication	Journal of Organic Chemistry
Year of publication	2013
Journal volume	78
Pages of publication	11560 - 11570
a	8.013 ± 0.005 Å
b	27.362 ± 0.016 Å
c	25.684 ± 0.014 Å
α	90°
β	106.062 ± 0.017°
γ	90°
Cell volume	5411 ± 6 Å³
Cell temperature	296 ± 2 K
Ambient diffraction temperature	296 ± 2 K
Number of distinct elements	6
Space group number	14
Hermann-Mauguin space group symbol	P 1 21/c 1
Hall space group symbol	-P 2ybc
Residual factor for all reflections	0.2784
Residual factor for significantly intense reflections	0.2424
Weighted residual factors for significantly intense reflections	0.5717
Weighted residual factors for all reflections included in the refinement	0.583
Goodness-of-fit parameter for all reflections included in the refinement	2.209
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
301812 (current)	2025-08-19	Add cross-references to PubChem compounds in COD range 4/02/ Each referenced PubChem compound corresponds to the full crystal structure.	4028768.cif
178466	2016-03-21	cif/4/02/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 4/02/87.	4028768.cif
95107	2014-01-28	cif/ Adding structures of 4028768 via cif-deposit CGI script.	4028768.cif