Crystallography Open Database

Information card for entry 4026730

Preview

Coordinates	4026730.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C38 H54 N6 O10
Calculated formula	C38 H58 N6 O10
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	8.908 ± 0.003 Å
b	11.243 ± 0.003 Å
c	11.338 ± 0.003 Å
α	95.291 ± 0.002°
β	112.663 ± 0.006°
γ	91.655 ± 0.004°
Cell volume	1040.8 ± 0.5 Å³
Cell temperature	118 ± 2 K
Ambient diffraction temperature	118 ± 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	0.0456
Residual factor for significantly intense reflections	0.0366
Weighted residual factors for significantly intense reflections	0.099
Weighted residual factors for all reflections included in the refinement	0.1202
Goodness-of-fit parameter for all reflections included in the refinement	1.14
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
178446 (current)	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.	4026730.cif
91935	2013-12-29	cod/ (saulius@koala.ibt.lt) Adding DOIs that could be assigned unambiguously to the rest of COD CIFs.	4026730.cif
40805	2012-03-08	../uploads/cif-deposit/cod/cif Adding structures of 4026730 via cif-deposit CGI script.	4026730.cif