Crystallography Open Database

Information card for entry 4505425

Preview

Structure parameters

Formula	C86 H80 N8 O10
Calculated formula	C86 H80 N8 O10
SMILES	Oc1c2cc(c(O)c1)C(C)c1c(O)cc(O)c(c1)C(C)c1c(O)cc(O)c(c1)C(C)c1c(O)cc(O)c(c1)C2C.O=C(c1ccccc1)c1ccccc1.O=C(c1ccccc1)c1ccccc1.c1cncn1Cc1ccc(cc1)Cn1ccnc1.c1cncn1Cc1ccc(cc1)Cn1cncc1
Title of publication	Variable Conformation of Benzophenone in a Series of Resorcinarene-Based Supramolecular Frameworks
Authors of publication	Ma, Bao-Qing; Coppens, Philip
Journal of publication	Crystal Growth & Design
Year of publication	2004
Journal volume	4
Journal issue	6
Pages of publication	1377
a	15.0768 ± 0.0016 Å
b	15.1379 ± 0.0017 Å
c	16.7478 ± 0.0014 Å
α	108.354 ± 0.003°
β	98.491 ± 0.004°
γ	91.692 ± 0.003°
Cell volume	3576.4 ± 0.6 Å³
Cell temperature	90 ± 1 K
Ambient diffraction temperature	273 ± 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	0.1725
Residual factor for significantly intense reflections	0.0548
Weighted residual factors for significantly intense reflections	0.0985
Weighted residual factors for all reflections included in the refinement	0.132
Goodness-of-fit parameter for all reflections included in the refinement	0.864
Diffraction radiation wavelength	0.71073 Å
Diffraction radiation type	MoKα
Has coordinates	Yes
Has disorder	No
Has F_obs	No

For the version history of this entry, please navigate to main COD server.
The link is: https://www.crystallography.net/4505425.html