Crystallography Open Database

Information card for entry 4510855

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Structure parameters

Formula	C55 H76 N2 O4
Calculated formula	C55 H76 N2 O4
SMILES	O(c1c2cc(cc1C(c1c(OC)c(cc(c1)C(C)(C)C)Cc1c(OC)c(cc(c1)C(C)(C)C)C(c1c(OC)c(cc(c1)C(C)(C)C)C2)C)CC)C(C)(C)C)C.N#CC.N#CC
Title of publication	Bridge-Disubstituted Calix[4]arenes in the Rare 1,2-Alternate Conformation: Control of the Inclusion Behavior Depending on the Bridge Substituents
Authors of publication	Fischer, Conrad; Bombicz, Petra; Seichter, Wilhelm; Katzsch, Felix; Weber, Edwin
Journal of publication	Crystal Growth & Design
Year of publication	2012
Journal volume	12
Journal issue	5
Pages of publication	2445
a	9.7348 ± 0.0006 Å
b	11.0149 ± 0.0007 Å
c	23.2365 ± 0.0015 Å
α	90°
β	96.505 ± 0.002°
γ	90°
Cell volume	2475.6 ± 0.3 Å³
Cell temperature	133 ± 2 K
Ambient diffraction temperature	133 ± 2 K
Number of distinct elements	4
Space group number	4
Hermann-Mauguin space group symbol	P 1 21 1
Hall space group symbol	P 2yb
Residual factor for all reflections	0.0814
Residual factor for significantly intense reflections	0.0585
Weighted residual factors for significantly intense reflections	0.1844
Weighted residual factors for all reflections included in the refinement	0.2205
Goodness-of-fit parameter for all reflections included in the refinement	1.097
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.	4510855.cif
179655	2016-03-24	cif/4/51/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 4/51/08.	4510855.cif
113575	2014-05-13	cif/ Adding structures of 4510855 via cif-deposit CGI script.	4510855.cif