Crystallography Open Database

Information card for entry 7213331

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Structure parameters

Chemical name	25,26,27,28-tetrapropoxy- calix[4]arene-5,17-dicarboxylic acid 1,4-diaza[2,2,2]bicyclooctane salt
Formula	C54 H69 N5 O8
Calculated formula	C54 H69 N5 O8
Title of publication	Calix[4]arene-5,17-dicarboxylic acids and their interactions with aliphatic amines. Part 2. A crystal engineering approach
Authors of publication	Krebs, Frederik C.; Jørgensen, Mikkel
Journal of publication	Journal of the Chemical Society, Perkin Transactions 2
Year of publication	2000
Journal issue	9
Pages of publication	1935
a	10.754 ± 0.002 Å
b	12.014 ± 0.002 Å
c	21.851 ± 0.004 Å
α	100.97 ± 0.03°
β	96.83 ± 0.03°
γ	110.11 ± 0.03°
Cell volume	2550 ± 1.1 Å³
Cell temperature	120 ± 2 K
Ambient diffraction temperature	293 ± 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	0.2264
Residual factor for significantly intense reflections	0.0796
Weighted residual factors for significantly intense reflections	0.1507
Weighted residual factors for all reflections included in the refinement	0.211
Goodness-of-fit parameter for all reflections included in the refinement	0.963
Diffraction radiation wavelength	0.71073 Å
Diffraction radiation type	MoKα
Has coordinates	Yes
Has disorder	Yes
Has F_obs	No

Version history

Revision	Date	Message	Files
301864 (current)	2025-08-22	Add cross-references to PubChem compounds in COD range 7/21/ Each referenced PubChem compound corresponds to the full crystal structure.	7213331.cif
180464	2016-03-26	cif/7/21/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 7/21/33.	7213331.cif
96069	2014-01-28	cif/ Adding structures of 7213329, 7213330, 7213331, 7213332, 7213333, 7213334, 7213335, 7213336 via cif-deposit CGI script.	7213331.cif