Crystallography Open Database

Information card for entry 4103674

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Structure parameters

Formula	C27 H36 N4 O6
Calculated formula	C27 H36 N4 O6
SMILES	C(=O)(c1ccc(cc1)CN(Cc1ccc(C(=O)N)cc1)Cc1ccc(C(=O)N)cc1)N.CO.CO.CO
Title of publication	Tripodal Tris-tacn and Tris-dpa Platforms for Assembling Phosphate-Templated Trimetallic Centers
Authors of publication	Rui Cao; Peter Müller; Stephen J. Lippard
Journal of publication	Journal of the American Chemical Society
Year of publication	2010
Journal volume	132
Pages of publication	17366 - 17369
a	15.91 ± 0.001 Å
b	15.91 ± 0.001 Å
c	18.953 ± 0.003 Å
α	90°
β	90°
γ	120°
Cell volume	4154.8 ± 0.8 Å³
Cell temperature	173 ± 2 K
Ambient diffraction temperature	173 ± 2 K
Number of distinct elements	4
Space group number	148
Hermann-Mauguin space group symbol	R -3 :H
Hall space group symbol	-R 3
Residual factor for all reflections	0.0745
Residual factor for significantly intense reflections	0.0446
Weighted residual factors for significantly intense reflections	0.1029
Weighted residual factors for all reflections included in the refinement	0.1184
Goodness-of-fit parameter for all reflections included in the refinement	1.02
Diffraction radiation wavelength	0.71073 Å
Diffraction radiation type	MoKα
Has coordinates	Yes
Has disorder	No
Has F_obs	No

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