Crystallography Open Database

Information card for entry 7128047

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Structure parameters

Chemical name	2-(4-Tetradecylpyrazol-1-yl)-6-(pyrazol-1-yl)pyridine
Formula	C25 H37 N5
Calculated formula	C25 H37 N5
SMILES	n1c(cccc1n1ncc(c1)CCCCCCCCCCCCCC)n1nccc1
Title of publication	The flexibility of long chain substituents influences spin-crossover in isomorphous lipid bilayer crystals.
Authors of publication	Galadzhun, Iurii; Kulmaczewski, Rafal; Shahid, Namrah; Cespedes, Oscar; Howard, Mark J.; Halcrow, Malcolm A.
Journal of publication	Chemical communications (Cambridge, England)
Year of publication	2021
Journal volume	57
Journal issue	33
Pages of publication	4039 - 4042
a	5.3976 ± 0.0001 Å
b	10.1852 ± 0.0001 Å
c	20.8348 ± 0.0003 Å
α	87.345 ± 0.001°
β	84.116 ± 0.001°
γ	89.84 ± 0.001°
Cell volume	1138.15 ± 0.03 Å³
Cell temperature	120 ± 2 K
Ambient diffraction temperature	120 ± 2 K
Number of distinct elements	3
Space group number	2
Hermann-Mauguin space group symbol	P -1
Hall space group symbol	-P 1
Residual factor for all reflections	0.0777
Residual factor for significantly intense reflections	0.0609
Weighted residual factors for significantly intense reflections	0.1666
Weighted residual factors for all reflections included in the refinement	0.1798
Goodness-of-fit parameter for all reflections included in the refinement	1.032
Diffraction radiation wavelength	0.6889 Å
Diffraction radiation type	synchrotron
Has coordinates	Yes
Has disorder	No
Has F_obs	No

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