Crystallography Open Database

Information card for entry 4021802

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Structure parameters

Formula	C17 H22 I N5
Calculated formula	C17 H22 I N5
SMILES	[I-].n1n(c(cc1C)C)c1nc(n2cc[n+](c2)CCCC)ccc1
Title of publication	Pyridyl-Supported Pyrazolyl-N-Heterocyclic Carbene Ligands and the Catalytic Activity of Their Palladium Complexes in Suzuki-Miyaura Reactions
Authors of publication	Fanlong Zeng; Zhengkun Yu
Journal of publication	Journal of Organic Chemistry
Year of publication	2006
Journal volume	71
Pages of publication	5274 - 5281
a	9.0453 ± 0.0012 Å
b	9.4904 ± 0.0013 Å
c	12.2205 ± 0.0017 Å
α	103.268 ± 0.002°
β	96.557 ± 0.002°
γ	109.701 ± 0.002°
Cell volume	940 ± 0.2 Å³
Cell temperature	293 ± 2 K
Ambient diffraction temperature	293 ± 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	0.0356
Residual factor for significantly intense reflections	0.0318
Weighted residual factors for significantly intense reflections	0.0752
Weighted residual factors for all reflections included in the refinement	0.0767
Goodness-of-fit parameter for all reflections included in the refinement	0.979
Diffraction radiation wavelength	0.71073 Å
Diffraction radiation type	MoKα
Has coordinates	Yes
Has disorder	No
Has F_obs	No

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