Crystallography Open Database

Information card for entry 7224238

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Structure parameters

Chemical name	cis-dipyridylcalix[4]pyrrole
Formula	C39 H46 N6 O2
Calculated formula	C39 H46 N6 O2
SMILES	c12C(c3ccc(C(c4ccc([nH]4)C(c4ccc(C(c([nH]2)cc1)(c1ccncc1)C)[nH]4)(C)C)(c1ccncc1)C)[nH]3)(C)C.O.O=C(C)C
Title of publication	Self-organization of dipyridylcalix[4]pyrrole into a supramolecular cage for dicarboxylates
Authors of publication	Miyaji, Hidekazu; Kiriyama, Naoaki; Ebihara, Masahiro; Udagawa, Taro
Journal of publication	RSC Adv.
Year of publication	2016
a	9.931 ± 0.003 Å
b	10.822 ± 0.003 Å
c	16.924 ± 0.005 Å
α	95.265 ± 0.005°
β	98.127 ± 0.004°
γ	92.686 ± 0.005°
Cell volume	1789.7 ± 0.9 Å³
Cell temperature	296 ± 2 K
Ambient diffraction temperature	296 ± 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	0.1547
Residual factor for significantly intense reflections	0.0624
Weighted residual factors for significantly intense reflections	0.15
Weighted residual factors for all reflections included in the refinement	0.2069
Goodness-of-fit parameter for all reflections included in the refinement	0.891
Diffraction radiation wavelength	0.71075 Å
Diffraction radiation type	MoKα
Has coordinates	Yes
Has disorder	No
Has F_obs	No

Version history

Revision	Date	Message	Files
301865 (current)	2025-08-22	Add cross-references to PubChem compounds in COD range 7/22/ Each referenced PubChem compound corresponds to the full crystal structure.	7224238.cif
176401	2016-02-12	cif/ Adding structures of 7224238, 7224239 via cif-deposit CGI script.	7224238.cif