Crystallography Open Database

Information card for entry 1552135

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Structure parameters

Chemical name	8,13-Diisopropyl-10,11-dimethyl-bis([1,3]dioxolo[4',5':6,7]naphtho)[1,2-<i>d</i>;2,1-<i>f</i>][1,3]dioxepine
Formula	C31 H30 O6
Calculated formula	C31 H30 O6
SMILES	c12c(c(cc3c(c4c(cc13)OCO4)C(C)C)C)c1c(c3c(cc1C)c(c1c(c3)OCO1)C(C)C)OCO2
Title of publication	8,13-Diisopropyl-10,11-dimethyl-bis([1,3]dioxolo[4',5':6,7]naphtho)[1,2-<i>d</i>;2,1-<i>f</i>][1,3]dioxepine
Authors of publication	Täufer, Amely; Köckritz, Angela; Quint, Stephan; Spannenberg, Anke
Journal of publication	IUCrData
Year of publication	2019
Journal volume	4
Journal issue	7
Pages of publication	x191018
a	9.7053 ± 0.0006 Å
b	11.0901 ± 0.0007 Å
c	12.4156 ± 0.0008 Å
α	68.0282 ± 0.0016°
β	81.7012 ± 0.0016°
γ	86.4672 ± 0.0016°
Cell volume	1226.25 ± 0.13 Å³
Cell temperature	150 ± 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	0.0539
Residual factor for significantly intense reflections	0.0454
Weighted residual factors for significantly intense reflections	0.1272
Weighted residual factors for all reflections included in the refinement	0.1375
Goodness-of-fit parameter for all reflections included in the refinement	1.052
Diffraction radiation wavelength	0.71073 Å
Diffraction radiation type	MoKα
Has coordinates	Yes
Has disorder	No
Has F_obs	Yes

Version history

Revision	Date	Message	Files
217330 (current)	2019-07-31	cif/ hkl/ Adding structures of 1552135 via cif-deposit CGI script.	1552135.cif 1552135.hkl