Crystallography Open Database

Information card for entry 7002150

Preview

Coordinates	7002150.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C28 H38 N4 O6 Zn
Calculated formula	C28 H38 N4 O6 Zn
SMILES	C(=O)(c1ccc(cc1)C)O[Zn]([n]1c(cc(C)[nH]1)C)([n]1c(cc([nH]1)C)C)OC(=O)c1ccc(cc1)C.O.C(C)O
Title of publication	Solvent induced reactivity of 3,5-dimethylpyrazole towards zinc (II) carboxylates
Authors of publication	Sarma, Rupam; Kalita, Dipjyoti; Baruah, Jubaraj B.
Journal of publication	Dalton Transactions
Year of publication	2009
Journal issue	36
Pages of publication	7428 - 7436
a	8.1158 ± 0.0003 Å
b	8.3981 ± 0.0003 Å
c	22.7637 ± 0.0008 Å
α	90°
β	95.686 ± 0.002°
γ	90°
Cell volume	1543.88 ± 0.1 Å³
Cell temperature	296 ± 2 K
Ambient diffraction temperature	296 ± 2 K
Number of distinct elements	5
Space group number	4
Hermann-Mauguin space group symbol	P 1 21 1
Hall space group symbol	P 2yb
Residual factor for all reflections	0.0469
Residual factor for significantly intense reflections	0.0354
Weighted residual factors for significantly intense reflections	0.0821
Weighted residual factors for all reflections included in the refinement	0.0957
Goodness-of-fit parameter for all reflections included in the refinement	1.049
Diffraction radiation wavelength	0.71073 Å
Diffraction radiation type	MoKα
Has coordinates	Yes
Has disorder	No
Has F_obs	No

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