Crystallography Open Database

Information card for entry 7245486

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Coordinates	7245486.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C36 H67 N12 O28 P5
Calculated formula	C36 H67 N12 O28 P5
Title of publication	Oligomeric phosphate clusters in macrocyclic channels
Authors of publication	Bowman-James, Kristin; Pramanik, Subhamay; Day, Victor W.; Thordarson, Pall
Journal of publication	CrystEngComm
Year of publication	2022
a	14.1582 ± 0.0002 Å
b	14.7759 ± 0.0003 Å
c	14.9206 ± 0.0003 Å
α	70.4003 ± 0.001°
β	73.135 ± 0.0011°
γ	69.4031 ± 0.0011°
Cell volume	2699.64 ± 0.09 Å³
Cell temperature	200 ± 2 K
Ambient diffraction temperature	200 ± 2 K
Number of distinct elements	5
Space group number	2
Hermann-Mauguin space group symbol	P -1
Hall space group symbol	-P 1
Residual factor for all reflections	0.0654
Residual factor for significantly intense reflections	0.043
Weighted residual factors for significantly intense reflections	0.1059
Weighted residual factors for all reflections included in the refinement	0.1181
Goodness-of-fit parameter for all reflections included in the refinement	1.037
Diffraction radiation wavelength	1.54178 Å
Diffraction radiation type	CuKα
Has coordinates	Yes
Has disorder	Yes
Has F_obs	No

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