Crystallography Open Database

Information card for entry 4503587

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Structure parameters

Formula	C42 H48 N2 O8
Calculated formula	C42 H48 N2 O8
SMILES	c1(c(cc(cc1C)C(c1cc(c(O)c(c1)C)C)c1ccc(C(c2cc(c(c(c2)C)O)C)c2cc(c(O)c(c2)C)C)cc1)C)O.N(=O)(=O)C.N(=O)(=O)C
Title of publication	Guest Control in the Self-Assembly of H-Shaped Host to Cyclopentanoid (5,43) Net
Authors of publication	Thakuria, Ranjit; Sarma, Bipul; Nangia, Ashwini
Journal of publication	Crystal Growth & Design
Year of publication	2008
Journal volume	8
Journal issue	5
Pages of publication	1471
a	5.2432 ± 0.0007 Å
b	12.1351 ± 0.0016 Å
c	14.5958 ± 0.0018 Å
α	79.407 ± 0.002°
β	79.795 ± 0.002°
γ	86.917 ± 0.002°
Cell volume	898.2 ± 0.2 Å³
Cell temperature	100 ± 2 K
Ambient diffraction temperature	100 ± 2 K
Number of distinct elements	4
Space group number	2
Hermann-Mauguin space group symbol	P -1
Hall space group symbol	-P 1
Residual factor for all reflections	0.1319
Residual factor for significantly intense reflections	0.0655
Weighted residual factors for significantly intense reflections	0.1213
Weighted residual factors for all reflections included in the refinement	0.1448
Goodness-of-fit parameter for all reflections included in the refinement	1.001
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
301842 (current)	2025-08-21	Add cross-references to PubChem compounds in COD range 4/50/ Each referenced PubChem compound corresponds to the full crystal structure.	4503587.cif
179569	2016-03-24	cif/4/50/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 4/50/35.	4503587.cif
120110	2014-07-12	Adding DOIs to range 4/50 structures.	4503587.cif
41651	2012-03-13	../uploads/cif-deposit/cod/cif Adding structures of 4503587 via cif-deposit CGI script.	4503587.cif