Crystallography Open Database

Information card for entry 1514355

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Structure parameters

Formula	C44 H44 N24 O12
Calculated formula	C44 H44 N24 O12
Title of publication	Cucurbiturils Substituted on the Methylene Bridge.
Authors of publication	Gilberg, Laura; Khan, Muhammad S. A.; Enderesova, Marketa; Sindelar, Vladimir
Journal of publication	Organic letters
Year of publication	2014
Journal volume	16
Journal issue	9
Pages of publication	2446 - 2449
a	24.5965 ± 0.0002 Å
b	18.9698 ± 0.0002 Å
c	30.9836 ± 0.0003 Å
α	90°
β	93.447 ± 0.001°
γ	90°
Cell volume	14430.5 ± 0.2 Å³
Cell temperature	120 ± 2 K
Ambient diffraction temperature	120 ± 2 K
Number of distinct elements	4
Space group number	14
Hermann-Mauguin space group symbol	P 1 21/n 1
Hall space group symbol	-P 2yn
Residual factor for all reflections	0.0936
Residual factor for significantly intense reflections	0.0795
Weighted residual factors for significantly intense reflections	0.2495
Weighted residual factors for all reflections included in the refinement	0.2724
Goodness-of-fit parameter for all reflections included in the refinement	1.048
Diffraction radiation wavelength	1.54187 Å
Diffraction radiation type	CuKα
Has coordinates	Yes
Has disorder	Yes
Has F_obs	No

Version history

Revision	Date	Message	Files
301776 (current)	2025-08-18	Add cross-references to PubChem compounds in COD range 1/51 Each referenced PubChem compound corresponds to the full crystal structure.	1514355.cif
176729	2016-02-18	cif/ (antanas@echidna.ibt.lt) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in range 1.	1514355.cif
112827	2014-05-04	cif/ Updating files of 1514355 Original log message: Adding full bibliography for 1514355.cif.	1514355.cif
109616	2014-04-17	cif/ Adding structures of 1514355 via cif-deposit CGI script.	1514355.cif