Crystallography Open Database

Information card for entry 4502760

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Structure parameters

Common name	FINISHRK642Pic
Formula	C62 H69 N3 O12
Calculated formula	C62 H69 N3 O12
Title of publication	Pyridine Directed Assembly of Tetra-O-Alkylp-Carboxylatocalix[4]arenes
Authors of publication	Kennedy, Stuart; Beavers, Christine M.; Teat, Simon J.; Dalgarno, Scott J.
Journal of publication	Crystal Growth & Design
Year of publication	2012
Journal volume	12
Journal issue	2
Pages of publication	679
a	13.1917 ± 0.0011 Å
b	15.0871 ± 0.0012 Å
c	15.4152 ± 0.0013 Å
α	76.659 ± 0.001°
β	69.14 ± 0.001°
γ	86.7 ± 0.001°
Cell volume	2788.5 ± 0.4 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	0.0988
Residual factor for significantly intense reflections	0.062
Weighted residual factors for significantly intense reflections	0.1624
Weighted residual factors for all reflections included in the refinement	0.1804
Goodness-of-fit parameter for all reflections included in the refinement	0.98
Diffraction radiation wavelength	0.7749 Å
Diffraction radiation type	MoKα
Has coordinates	Yes
Has disorder	Yes
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.	4502760.cif
179558	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 4/50/27.	4502760.cif
91935	2013-12-29	cod/ (saulius@koala.ibt.lt) Adding DOIs that could be assigned unambiguously to the rest of COD CIFs.	4502760.cif
37753	2012-03-04	../uploads/cif-deposit/cod/cif Adding structures of 4502758, 4502759, 4502760, 4502761, 4502762, 4502763, 4502764, 4502765, 4502766 via cif-deposit CGI script.	4502760.cif