Crystallography Open Database

Information card for entry 7024272

Preview

Coordinates	7024272.cif
Original paper (by DOI)	HTML

Structure parameters

Common name	Formyl OPr C4 Cone
Formula	C44 H48 O8
Calculated formula	C44 H48 O8
SMILES	O(c1c2cc(cc1Cc1cc(cc(c1OCCC)Cc1cc(cc(c1OCCC)Cc1cc(cc(c1OCCC)C2)C=O)C=O)C=O)C=O)CCC
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	12.6194 ± 0.0008 Å
b	17.1198 ± 0.0011 Å
c	17.4385 ± 0.001 Å
α	90°
β	98.95 ± 0.002°
γ	90°
Cell volume	3721.6 ± 0.4 Å³
Cell temperature	100 ± 2 K
Ambient diffraction temperature	100 ± 2 K
Number of distinct elements	3
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	0.0958
Residual factor for significantly intense reflections	0.0641
Weighted residual factors for significantly intense reflections	0.1609
Weighted residual factors for all reflections included in the refinement	0.1871
Goodness-of-fit parameter for all reflections included in the refinement	1.047
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
179947 (current)	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.	7024272.cif
92337	2014-01-12	cif/ Adding structures of 7024272, 7024273, 7024274, 7024275 via cif-deposit CGI script.	7024272.cif