Crystallography Open Database

Information card for entry 7102317

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Structure parameters

Formula	C35 H30 O5
Calculated formula	C35 H30 O5
SMILES	Oc1c2Cc3c(O)c(ccc3)Cc3c(O)c(Cc4c(O)c(Cc5c(O)c(ccc5)Cc1ccc2)ccc4)ccc3
Title of publication	Calix[5]arene: a versatile sublimate that displays gas sorption properties
Authors of publication	Dalgarno, Scott J.; Tian, Jian; Warren, John E.; Clark, Thomas E.; Makha, Mohamed; Raston, Colin L.; Atwood, Jerry L.
Journal of publication	Chemical Communications (Cambridge, United Kingdom)
Year of publication	2007
Journal issue	46
Pages of publication	4848 - 4850
a	4.7324 ± 0.0014 Å
b	11.924 ± 0.004 Å
c	22.876 ± 0.007 Å
α	90.517 ± 0.004°
β	92.792 ± 0.004°
γ	94.965 ± 0.004°
Cell volume	1284.4 ± 0.7 Å³
Cell temperature	296 ± 2 K
Ambient diffraction temperature	150 ± 2 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	0.1395
Residual factor for significantly intense reflections	0.1257
Weighted residual factors for significantly intense reflections	0.3232
Weighted residual factors for all reflections included in the refinement	0.3297
Goodness-of-fit parameter for all reflections included in the refinement	1.139
Diffraction radiation wavelength	0.6907 Å
Diffraction radiation type	Synchrotron
Has coordinates	Yes
Has disorder	No
Has F_obs	No

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