Crystallography Open Database

Information card for entry 7057579

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Coordinates	7057579.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C30 H30 O12
Calculated formula	C30 H30 O12
Title of publication	Phase transition and molecular assembly structure of ellagic acid ester derivatives
Authors of publication	Tokutomi, Hisashi; Wu, JianYun; Takeda, Takashi; Hoshino, Norihisa; Akutagawa, Tomoyuki
Journal of publication	New Journal of Chemistry
Year of publication	2018
Journal volume	42
Journal issue	18
Pages of publication	14700
a	5.451 ± 0.0003 Å
b	14.8082 ± 0.0007 Å
c	17.0789 ± 0.0007 Å
α	84.393 ± 0.002°
β	85.111 ± 0.002°
γ	87.553 ± 0.002°
Cell volume	1366.19 ± 0.11 Å³
Cell temperature	300 K
Ambient diffraction temperature	300 K
Number of distinct elements	3
Space group number	2
Hermann-Mauguin space group symbol	P -1
Hall space group symbol	-P 1
Residual factor for all reflections	0.1966
Residual factor for significantly intense reflections	0.1047
Weighted residual factors for significantly intense reflections	0.2367
Weighted residual factors for all reflections included in the refinement	0.3152
Goodness-of-fit parameter for all reflections included in the refinement	0.848
Diffraction radiation wavelength	1.54187 Å
Diffraction radiation type	CuKα
Has coordinates	Yes
Has disorder	No
Has F_obs	No

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