Crystallography Open Database

Information card for entry 7026863

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Structure parameters

Formula	C54 H70 N2 O4
Calculated formula	C54 H70 N2 O4
SMILES	O(CCC)c1c2cc(cc1Cc1c(OCC#N)c(cc(c1)C(C)(C)C)Cc1c(OCCC)c(cc(c1)C(C)(C)C)Cc1c(OCC#N)c(cc(c1)C(C)(C)C)C2)C(C)(C)C
Title of publication	A Ni2+ selective chemosensor based on partial cone conformation of calix[4]arene.
Authors of publication	Kumar, Manoj; Bhalla, Vandana; Dhir, Abhimanew; Babu, J. Nagendra
Journal of publication	Dalton transactions (Cambridge, England : 2003)
Year of publication	2010
Journal volume	39
Journal issue	42
Pages of publication	10116 - 10121
a	19.6802 ± 0.0007 Å
b	12.6096 ± 0.0004 Å
c	19.7919 ± 0.0006 Å
α	90°
β	92.775 ± 0.003°
γ	90°
Cell volume	4905.8 ± 0.3 Å³
Cell temperature	150 ± 2 K
Ambient diffraction temperature	150 ± 2 K
Number of distinct elements	4
Space group number	14
Hermann-Mauguin space group symbol	P 1 21/c 1
Hall space group symbol	-P 2ybc
Residual factor for all reflections	0.0816
Residual factor for significantly intense reflections	0.0478
Weighted residual factors for significantly intense reflections	0.1224
Weighted residual factors for all reflections included in the refinement	0.1318
Goodness-of-fit parameter for all reflections included in the refinement	0.9
Diffraction radiation wavelength	0.71073 Å
Diffraction radiation type	MoKα
Has coordinates	Yes
Has disorder	No
Has F_obs	No

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