Crystallography Open Database

Information card for entry 7229179

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Structure parameters

Chemical name	bi 9,9?-(ethyne-1,2-diyl)-bis(fluoren-9-ol) bis (2-propanol) (chloroform) Clathrate
Formula	C66 H61 Cl3 O7
Calculated formula	C66 H61 Cl3 O7
SMILES	ClC(Cl)Cl.OC1(c2ccccc2c2ccccc12)C#CC1(O)c2ccccc2c2ccccc12.OC(C)C.OC(C)C
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	9.693 ± 0.0019 Å
b	14.066 ± 0.003 Å
c	21.052 ± 0.004 Å
α	83.94 ± 0.03°
β	82.7 ± 0.03°
γ	89.93 ± 0.03°
Cell volume	2830.9 ± 1 Å³
Cell temperature	153 ± 2 K
Ambient diffraction temperature	153 ± 2 K
Number of distinct elements	4
Space group number	2
Hermann-Mauguin space group symbol	P -1
Hall space group symbol	-P 1
Residual factor for all reflections	0.0559
Residual factor for significantly intense reflections	0.0449
Weighted residual factors for significantly intense reflections	0.1118
Weighted residual factors for all reflections included in the refinement	0.1198
Goodness-of-fit parameter for all reflections included in the refinement	1.038
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.	7229179.cif
201006	2017-09-19	cif/ Adding structures of 7229178, 7229179, 7229180, 7229181, 7229182, 7229183 via cif-deposit CGI script.	7229179.cif