Crystallography Open Database

Information card for entry 7121861

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Structure parameters

Formula	C42 H40 N4
Calculated formula	C42 H40 N4
Title of publication	Unexpected halide anion binding modes in meso-bis-ethynyl picket-calix[4]pyrroles: effects of meso-π (ethynyl) extension.
Authors of publication	Dutta, Ranjan; Firmansyah, Dikhi; Kim, Jihoon; Jo, Hongil; Ok, Kang Min; Lee, Chang-Hee
Journal of publication	Chemical communications (Cambridge, England)
Year of publication	2018
Journal volume	54
Journal issue	57
Pages of publication	7936 - 7939
a	26.1757 ± 0.0005 Å
b	26.1757 ± 0.0005 Å
c	31.6025 ± 0.0009 Å
α	90°
β	90°
γ	120°
Cell volume	18752 ± 0.7 Å³
Cell temperature	203 ± 2 K
Ambient diffraction temperature	203 ± 2 K
Number of distinct elements	3
Space group number	148
Hermann-Mauguin space group symbol	R -3 :H
Hall space group symbol	-R 3
Residual factor for all reflections	0.1929
Residual factor for significantly intense reflections	0.1056
Weighted residual factors for significantly intense reflections	0.2558
Weighted residual factors for all reflections included in the refinement	0.3099
Goodness-of-fit parameter for all reflections included in the refinement	1.017
Diffraction radiation probe	x-ray
Diffraction radiation wavelength	0.71073 Å
Diffraction radiation type	MoKα
Has coordinates	Yes
Has disorder	No
Has F_obs	No

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