Crystallography Open Database

Information card for entry 7110976

Preview

Coordinates	7110976.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C34 H44 Cl4 Fe2 N12 O2 S4 Zn2
Calculated formula	C34 H40 Cl4 Fe2 N12 O2 S4 Zn2
Title of publication	A double-helix generated from a ferrocenyl-thiosemicarbazato metallo-synthon and its novel hydrogen-bonding cavities
Authors of publication	Chen-jie, Fang; Chun-ying, Duan; Cheng, He; Qing-jin, Meng
Journal of publication	Chemical Communications
Year of publication	2000
Journal issue	13
Pages of publication	1187
a	30.076 ± 0.006 Å
b	9.6742 ± 0.0018 Å
c	21.693 ± 0.005 Å
α	90°
β	132.206 ± 0.017°
γ	90°
Cell volume	4675 ± 2 Å³
Cell temperature	293 ± 2 K
Ambient diffraction temperature	293 ± 2 K
Number of distinct elements	8
Space group number	5
Hermann-Mauguin space group symbol	C 1 2 1
Hall space group symbol	C 2y
Residual factor for all reflections	0.0803
Residual factor for significantly intense reflections	0.0695
Weighted residual factors for significantly intense reflections	0.177
Weighted residual factors for all reflections included in the refinement	0.1882
Goodness-of-fit parameter for all reflections included in the refinement	1.038
Diffraction radiation wavelength	0.71073 Å
Diffraction radiation type	MoKα
Has coordinates	Yes
Has disorder	Yes
Has F_obs	No

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