Crystallography Open Database

Information card for entry 4000340

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Coordinates	4000340.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C90 H60 N6 O12 Zn3
Calculated formula	C82.92 H54.12 N5.64 O11.02 Zn2.67
SMILES	c1ccc(cc1)c1oc2[n](c1)[Zn]134([n]5cc(oc5c5c([O]1[Zn]16([O]4c4ccccc4c4[n]1cc(o4)c1ccccc1)Oc1ccccc1c1[n]6cc(o1)c1ccccc1)cccc5)c1ccccc1)[O](c1c2cccc1)[Zn]12([O]3c3ccccc3c3[n]1cc(o3)c1ccccc1)Oc1ccccc1c1[n]2cc(o1)c1ccccc1
Title of publication	Polymorphs and Blue Luminescence of Oligomeric Zinc (II) Complex; Zn3ppo6 [ppo ( 2((2(hydroxyphenyl)(5(phenyloxazole]
Authors of publication	Taeshick Kim
Journal of publication	Chemistry of Materials
Year of publication	2003
a	11.2311 ± 0.0005 Å
b	14.7822 ± 0.0005 Å
c	21.0049 ± 0.0008 Å
α	90°
β	91.053 ± 0.001°
γ	90°
Cell volume	3486.7 ± 0.2 Å³
Cell temperature	296.1 K
Number of distinct elements	5
Space group number	14
Hermann-Mauguin space group symbol	P 1 21/n 1
Hall space group symbol	-P 2yn
Residual factor for significantly intense reflections	0.023
Weighted residual factors for all reflections included in the refinement	0.028
Goodness-of-fit parameter for all reflections included in the refinement	1.052
Diffraction radiation wavelength	0.7107 Å
Diffraction radiation type	MoKα
Has coordinates	Yes
Has disorder	No
Has F_obs	No

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