Crystallography Open Database

Information card for entry 8107334

Preview

Coordinates	8107334.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C14 H18 N2 O6
Calculated formula	C14 H18 N2 O6
Title of publication	Crystal structure of 1,4,8,11-tetraazacyclotetradecane-1,8-diium bis(3,5-dicarboxybenzoate), C28H36N4O12
Authors of publication	Zhou, Qiang; Ou, Guang-Chuan
Journal of publication	Zeitschrift für Kristallographie - New Crystal Structures
Year of publication	2022
Journal volume	237
Journal issue	6
Pages of publication	1205 - 1206
a	7.4922 ± 0.0011 Å
b	8.3435 ± 0.0012 Å
c	12.1563 ± 0.0018 Å
α	75.207 ± 0.002°
β	81.618 ± 0.002°
γ	78.579 ± 0.002°
Cell volume	716.53 ± 0.18 Å³
Cell temperature	296.15 K
Ambient diffraction temperature	296.15 K
Number of distinct elements	4
Space group number	2
Hermann-Mauguin space group symbol	P -1
Hall space group symbol	-P 1
Residual factor for all reflections	0.0529
Residual factor for significantly intense reflections	0.0461
Weighted residual factors for significantly intense reflections	0.1268
Weighted residual factors for all reflections included in the refinement	0.1335
Goodness-of-fit parameter for all reflections included in the refinement	1.084
Diffraction radiation wavelength	0.71073 Å
Diffraction radiation type	MoKα
Has coordinates	Yes
Has disorder	No
Has F_obs	No

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