Crystallography Open Database

Information card for entry 2013553

2013552 << 2013553 >> 2013554

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Structure parameters

Formula	C56 H64 Cl6 N2 O6 Zr
Calculated formula	C56 H64 Cl6 N2 O6 Zr
SMILES	C1c2c(c(cc(c2)C)C)O[Zr]234(Oc5c(C[NH+]1Cc1c(O2)c(cc(c1)C)C)cc(cc5C)C)Oc1c(C[NH+](Cc2c(O3)c(cc(c2)C)C)Cc2c(O4)c(cc(c2)C)C)cc(cc1C)C.C(Cl)(Cl)Cl.C(Cl)(Cl)Cl
Title of publication	A zirconium zwitterion containing a caged amine H atom
Authors of publication	Nielson, Alastair J.; Shen, Chaohong; Waters, Joyce M.
Journal of publication	Acta Crystallographica Section C
Year of publication	2003
Journal volume	59
Journal issue	11
Pages of publication	m494 - m496
a	11.3902 ± 0.0002 Å
b	13.9774 ± 0.0001 Å
c	18.0502 ± 0.0002 Å
α	90°
β	104.134 ± 0.001°
γ	90°
Cell volume	2786.69 ± 0.06 Å³
Cell temperature	150 ± 2 K
Ambient diffraction temperature	150 ± 2 K
Number of distinct elements	6
Space group number	14
Hermann-Mauguin space group symbol	P 1 21/c 1
Hall space group symbol	-P 2ybc
Residual factor for all reflections	0.055
Residual factor for significantly intense reflections	0.041
Weighted residual factors for significantly intense reflections	0.105
Weighted residual factors for all reflections included in the refinement	0.115
Goodness-of-fit parameter for all reflections included in the refinement	1.04
Diffraction radiation wavelength	0.71073 Å
Diffraction radiation type	MoKα
Has coordinates	Yes
Has disorder	No
Has F_obs	Yes

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