Crystallography Open Database

Information card for entry 4026729

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Structure parameters

Formula	C80 H120 Cl8 N32
Calculated formula	C80 H120 Cl8 N32
Title of publication	Pyridin-2-yl Guanidine Derivatives: Conformational Control Induced by Intramolecular Hydrogen-Bonding Interactions
Authors of publication	Brendan Kelly; Daniel H. O'Donovan; John O'Brien; Thomas McCabe; Fernando Blanco; Isabel Rozas
Journal of publication	Journal of Organic Chemistry
Year of publication	2011
Journal volume	76
Pages of publication	9216 - 9227
a	13.489 ± 0.003 Å
b	8.687 ± 0.002 Å
c	19.035 ± 0.004 Å
α	90°
β	91.485 ± 0.004°
γ	90°
Cell volume	2229.8 ± 0.9 Å³
Cell temperature	108 ± 2 K
Ambient diffraction temperature	108 ± 2 K
Number of distinct elements	4
Space group number	15
Hermann-Mauguin space group symbol	C 1 2/c 1
Hall space group symbol	-C 2yc
Residual factor for all reflections	0.0621
Residual factor for significantly intense reflections	0.0449
Weighted residual factors for significantly intense reflections	0.1355
Weighted residual factors for all reflections included in the refinement	0.1992
Goodness-of-fit parameter for all reflections included in the refinement	1.171
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
301812 (current)	2025-08-19	Add cross-references to PubChem compounds in COD range 4/02/ Each referenced PubChem compound corresponds to the full crystal structure.	4026729.cif
178446	2016-03-21	cif/4/02/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 4/02/67.	4026729.cif
91935	2013-12-29	cod/ (saulius@koala.ibt.lt) Adding DOIs that could be assigned unambiguously to the rest of COD CIFs.	4026729.cif
40804	2012-03-08	../uploads/cif-deposit/cod/cif Adding structures of 4026729 via cif-deposit CGI script.	4026729.cif