Crystallography Open Database

Information card for entry 7229449

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Structure parameters

Formula	C24 H26 I2 N2 O4
Calculated formula	C24 H26 I2 N2 O4
Title of publication	Structures and phase transitions in the neat 4,4'-di-tert-butyl-2,2'-bipyridyl and in its molecular complexes with either brom- or iodanilic acid
Authors of publication	Rok, Magdalena; Szklarz, Przemyslaw; Moskwa, Marcin; Kijewska, Monika; Baran, Jan; Bator, Grazyna; Medycki, Wojciech; Zamponi, Michaela
Journal of publication	CrystEngComm
Year of publication	2017
a	9.8323 ± 0.0005 Å
b	11.7934 ± 0.0006 Å
c	12.0531 ± 0.0011 Å
α	80.595 ± 0.006°
β	66.706 ± 0.006°
γ	79.529 ± 0.004°
Cell volume	1255.83 ± 0.16 Å³
Cell temperature	345 ± 2 K
Ambient diffraction temperature	345 ± 2 K
Number of distinct elements	5
Space group number	2
Hermann-Mauguin space group symbol	P -1
Hall space group symbol	-P 1
Residual factor for all reflections	0.0699
Residual factor for significantly intense reflections	0.0353
Weighted residual factors for significantly intense reflections	0.0785
Weighted residual factors for all reflections included in the refinement	0.0951
Goodness-of-fit parameter for all reflections included in the refinement	1.013
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
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.	7229449.cif
202458	2017-11-01	cif/ Adding structures of 7229446, 7229447, 7229448, 7229449, 7229450, 7229451 via cif-deposit CGI script.	7229449.cif