Crystallography Open Database

Information card for entry 4516547

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Structure parameters

Formula	C62 H94 N2 O8
Calculated formula	C62 H94 N2 O8
SMILES	c1(c(cc2c(c1)C1(C)c3c(C2(C)c2cc(c(cc12)O)O)cccc3)O)O.C(CCC)[N+](CCCC)(CCCC)CCCC.C(=O)(c1ccc(C(=O)[O-])cc1)[O-].C(CCC)[N+](CCCC)(CCCC)CCCC
Title of publication	Anion and Cation Effects on Anion-Templated Assembly of Tetrahydroxytriptycene
Authors of publication	White, Nicholas G.; MacLachlan, Mark J.
Journal of publication	Crystal Growth & Design
Year of publication	2015
Journal volume	15
Journal issue	11
Pages of publication	5629
a	8.36 ± 0.003 Å
b	41.236 ± 0.013 Å
c	18.139 ± 0.006 Å
α	90°
β	90°
γ	90°
Cell volume	6253 ± 4 Å³
Cell temperature	90 K
Ambient diffraction temperature	90 K
Number of distinct elements	4
Space group number	62
Hermann-Mauguin space group symbol	P n m a
Hall space group symbol	-P 2ac 2n
Residual factor for all reflections	0.0585
Residual factor for significantly intense reflections	0.0544
Weighted residual factors for all reflections	0.1213
Weighted residual factors for significantly intense reflections	0.12
Weighted residual factors for all reflections included in the refinement	0.1212
Goodness-of-fit parameter for all reflections included in the refinement	0.9785
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
301843 (current)	2025-08-21	Add cross-references to PubChem compounds in COD range 4/51/ Each referenced PubChem compound corresponds to the full crystal structure.	4516547.cif
231372	2019-11-22	cif/ Adding structures of 4516542, 4516543, 4516544, 4516545, 4516546, 4516547 via cif-deposit CGI script.	4516547.cif