Crystallography Open Database

Information card for entry 7050052

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Structure parameters

Formula	C14 H14 N6 O
Calculated formula	C14 H14 N6 O
SMILES	C(COCC#C)(n1cccn1)(n1cccn1)n1cccn1
Title of publication	Multitopic third generation tris(pyrazolyl)methane ligands built on alkyne structural scaffolding: first preparation of mixed tris(pyrazolyl)methane/tris(pyrazolyl)borate ligands
Authors of publication	Daniel L. Reger; James R. Gardinier; Selma Bakbak; Radu F. Semeniuc; Uwe H. F. Bunz; Mark D. Smith
Journal of publication	New Journal of Chemistry
Year of publication	2005
Journal volume	29
Journal issue	8
Pages of publication	1035
a	13.2954 ± 0.0008 Å
b	12.4529 ± 0.0008 Å
c	8.5445 ± 0.0005 Å
α	90°
β	97.917 ± 0.001°
γ	90°
Cell volume	1401.2 ± 0.15 Å³
Cell temperature	150 ± 1 K
Ambient diffraction temperature	150 ± 1 K
Number of distinct elements	4
Space group number	9
Hermann-Mauguin space group symbol	C 1 c 1
Hall space group symbol	C -2yc
Residual factor for all reflections	0.0314
Residual factor for significantly intense reflections	0.0294
Weighted residual factors for significantly intense reflections	0.0625
Weighted residual factors for all reflections included in the refinement	0.063
Goodness-of-fit parameter for all reflections included in the refinement	1.018
Diffraction radiation wavelength	0.71073 Å
Diffraction radiation type	MoKα
Has coordinates	Yes
Has disorder	No
Has F_obs	No

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