Crystallography Open Database

Information card for entry 7229181

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Structure parameters

Chemical name	9,9?-(ethyne-1,2-diyl)-bis(fluoren-9-ol) tetra (2-methyl-2-propanoll) Clathrate
Formula	C44 H58 O6
Calculated formula	C44 H58 O6
SMILES	C1(C#CC2(c3ccccc3c3ccccc23)O)(O)c2ccccc2c2ccccc12.CC(C)(C)O.CC(C)(C)O.CC(C)(C)O.CC(C)(C)O
Title of publication	Crystallisation Temperature Control of Stoichiometry and Selectivity in Host- Guest Compounds
Authors of publication	Sykes, Nicole Margaret; Su, Hong; Weber, Edwin; Bourne, Susan A.; Nassimbeni, Luigi
Journal of publication	CrystEngComm
Year of publication	2017
a	9.4041 ± 0.0019 Å
b	9.4706 ± 0.0019 Å
c	12.423 ± 0.003 Å
α	111.38 ± 0.03°
β	96.88 ± 0.03°
γ	95.54 ± 0.03°
Cell volume	1011 ± 0.5 Å³
Cell temperature	153 ± 2 K
Ambient diffraction temperature	153 ± 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	0.086
Residual factor for significantly intense reflections	0.0574
Weighted residual factors for significantly intense reflections	0.1363
Weighted residual factors for all reflections included in the refinement	0.1537
Goodness-of-fit parameter for all reflections included in the refinement	1.03
Diffraction radiation wavelength	0.71073 Å
Diffraction radiation type	MoKα
Has coordinates	Yes
Has disorder	No
Has F_obs	No

Version history

Revision	Date	Message	Files
301865 (current)	2025-08-22	Add cross-references to PubChem compounds in COD range 7/22/ Each referenced PubChem compound corresponds to the full crystal structure.	7229181.cif
201006	2017-09-19	cif/ Adding structures of 7229178, 7229179, 7229180, 7229181, 7229182, 7229183 via cif-deposit CGI script.	7229181.cif