Crystallography Open Database

Information card for entry 7024274

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Structure parameters

Common name	8Py
Formula	C133 H141 N9 O24
Calculated formula	C133 H141 N9 O24
Title of publication	Versatile assembly of p-carboxylatocalix[4]arene-O-alkyl ethers.
Authors of publication	Kennedy, Stuart; Teat, Simon J.; Dalgarno, Scott J.
Journal of publication	Dalton transactions (Cambridge, England : 2003)
Year of publication	2010
Journal volume	39
Journal issue	2
Pages of publication	384 - 387
a	12.2237 ± 0.0006 Å
b	22.4428 ± 0.0011 Å
c	24.2799 ± 0.0012 Å
α	64.188 ± 0.003°
β	89.399 ± 0.003°
γ	88.268 ± 0.003°
Cell volume	5993.5 ± 0.5 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	0.1315
Residual factor for significantly intense reflections	0.0569
Weighted residual factors for significantly intense reflections	0.1119
Weighted residual factors for all reflections included in the refinement	0.1378
Goodness-of-fit parameter for all reflections included in the refinement	0.925
Diffraction radiation wavelength	0.7749 Å
Diffraction radiation type	synchrotron
Has coordinates	Yes
Has disorder	Yes
Has F_obs	No

Version history

Revision	Date	Message	Files
301848 (current)	2025-08-21	Add cross-references to PubChem compounds in COD range 7/02/ Each referenced PubChem compound corresponds to the full crystal structure.	7024274.cif
179947	2016-03-25	cif/7/02/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 7/02/42.	7024274.cif
92337	2014-01-12	cif/ Adding structures of 7024272, 7024273, 7024274, 7024275 via cif-deposit CGI script.	7024274.cif