Crystallography Open Database

Information card for entry 1554575

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Structure parameters

Formula	C116 H162 Br F3 O12
Calculated formula	C116 H162 Br F3 O12
SMILES	BrCCCCCCCC.FC(F)(F)[C@](OC)(C(=O)Oc1c2cc(OCC3CCCCC3)c(c1)Cc1c(OCC3CCCCC3)cc(c(OCC3CCCCC3)c1)Cc1c(OCC3CCCCC3)cc(c(OCC3CCCCC3)c1)Cc1c(OCC3CCCCC3)cc(c(OCC3CCCCC3)c1)Cc1c(OCC3CCCCC3)cc(c(OCC3CCCCC3)c1)C2)c1ccccc1
Title of publication	Chiral discrimination of 2-heptlyaminium salt by planar-chiral monohydroxy-functionalized pillar[5]arenes
Authors of publication	Al-Azemi, Talal F.; Vinodh, Mickey; Alipour, Fatemeh H.; Mohamod, Abdirahman A.
Journal of publication	Organic Chemistry Frontiers
Year of publication	2019
Journal volume	6
Journal issue	5
Pages of publication	603
a	15.0627 ± 0.0008 Å
b	13.3599 ± 0.0007 Å
c	27.1554 ± 0.0019 Å
α	90°
β	94.396 ± 0.007°
γ	90°
Cell volume	5448.6 ± 0.6 Å³
Cell temperature	150 ± 2 K
Ambient diffraction temperature	150 ± 2 K
Number of distinct elements	5
Space group number	4
Hermann-Mauguin space group symbol	P 1 21 1
Hall space group symbol	P 2yb
Residual factor for all reflections	0.1679
Residual factor for significantly intense reflections	0.1101
Weighted residual factors for significantly intense reflections	0.2937
Weighted residual factors for all reflections included in the refinement	0.338
Goodness-of-fit parameter for all reflections included in the refinement	1.112
Diffraction radiation wavelength	0.71075 Å
Diffraction radiation type	MoKα
Has coordinates	Yes
Has disorder	No
Has F_obs	No

Version history

Revision	Date	Message	Files
301780 (current)	2025-08-19	Add cross-references to PubChem compounds in COD range 1/55 Each referenced PubChem compound corresponds to the full crystal structure.	1554575.cif
237362	2019-11-24	cif/ Adding structures of 1554574, 1554575 via cif-deposit CGI script.	1554575.cif