Crystallography Open Database

Information card for entry 7247915

Preview

Coordinates	7247915.cif
Original paper (by DOI)	HTML

Structure parameters

Common name	C6Ph6
Chemical name	Hexaphenylbenzene
Formula	C42 H30
Calculated formula	C42 H30
SMILES	c1(c2c(c(c(c3ccccc3)c(c3ccccc3)c2c2ccccc2)c2ccccc2)c2ccccc2)ccccc1
Title of publication	The crystal structure of hexaphenylbenzene under high hydrostatic pressure
Authors of publication	Turner, Gemma F.; Stapleton, Nicholas; Brookes, James; Spagnoli, Dino; Sussardi, Alif N.; Jones, Anita C.; McGonigal, Paul R.; Moggach, Stephen A.
Journal of publication	CrystEngComm
Year of publication	2024
Journal volume	26
Journal issue	4
Pages of publication	459 - 467
a	12.182 ± 0.0004 Å
b	11.79 ± 0.0004 Å
c	20.8728 ± 0.0008 Å
α	90°
β	90°
γ	90°
Cell volume	2997.87 ± 0.18 Å³
Cell temperature	298 K
Ambient diffraction temperature	298 K
Cell measurement pressure	101.325 kPa
Ambient diffracton pressure	101.325 kPa
Number of distinct elements	2
Space group number	33
Hermann-Mauguin space group symbol	P n a 21
Hall space group symbol	P 2c -2n
Residual factor for all reflections	0.0561
Residual factor for significantly intense reflections	0.0407
Weighted residual factors for significantly intense reflections	0.0946
Weighted residual factors for all reflections included in the refinement	0.1022
Goodness-of-fit parameter for all reflections included in the refinement	1.046
Diffraction radiation probe	x-ray
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
289443 (current)	2024-02-04	cif/ Updating files of 7247910, 7247911, 7247912, 7247913, 7247914, 7247915 Original log message: Adding full bibliography for 7247910--7247915.cif.	7247915.cif
288515	2023-12-23	cif/ Adding structures of 7247910, 7247911, 7247912, 7247913, 7247914, 7247915 via cif-deposit CGI script.	7247915.cif